MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

NCID-ZINC05888478

MMsINC code: MMs02510240

Type: Neutral
Formula: C₃₂H₃₆N₄O₂

SMILES:

O=C(NCCCN1CCN(CC1)CCCNC(=O)c1c2c(ccc1)cccc2)c1c2c(ccc1)cccc2

InChI:

InChI=1/C32H36N4O2/c37-31(29-15-5-11-25-9-1-3-13-27(25)29)33-17-7-19-35-21-23-36(24-22-35)20-8-18-34-32(38)30-16-6-12-26-10-2-4-14-28(26)30/h1-6,9-16H,7-8,17-24H2,(H,33,37)(H,34,38)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.879 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 508.666 g/mol	logS: -7.5754	SlogP: 4.5506	Reactive groups: 0

Topological Properties
Globularity: 0.0230746	Sterimol/B1: 3.80379	Sterimol/B2: 3.97918	Sterimol/B3: 4.3882
Sterimol/B4: 7.65109	Sterimol/L: 28.7113

Surface and Volume Properties
Accessible surface: 909.666	Positive charged surface: 596.297	Negative charged surface: 290.823	Volume: 520.375
Hydrophobic surface: 837.449	Hydrophilic surface: 72.217

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules

MMs02510241
NCID-ZINC05888478