MMsINC Database Search


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

CHEMDIV-ZINC06771846

MMsINC code: MMs01019421

Type: Ionized
Formula: C₂₂H₃₁N₅O₂+2

SMILES:

O=C1Nc2c(-c3n(C)c(cc13)C(=O)NCCC[NH+]1CC[NH+](CC1)CC)cccc2

InChI:

InChI=1/C22H29N5O2/c1-3-26-11-13-27(14-12-26)10-6-9-23-22(29)19-15-17-20(25(19)2)16-7-4-5-8-18(16)24-21(17)28/h4-5,7-8,15H,3,6,9-14H2,1-2H3,(H,23,29)(H,24,28)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8264 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 397.523 g/mol	logS: -3.16565	SlogP: -0.4598	Reactive groups: 0

Topological Properties
Globularity: 0.0692504	Sterimol/B1: 2.14691	Sterimol/B2: 4.72015	Sterimol/B3: 5.27787
Sterimol/B4: 7.03261	Sterimol/L: 21.5622

Surface and Volume Properties
Accessible surface: 712.655	Positive charged surface: 533.498	Negative charged surface: 179.157	Volume: 402.375
Hydrophobic surface: 517.19	Hydrophilic surface: 195.465

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

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

search links for this molecule:

Parent related molecule:

MMs01019420
CHEMDIV-ZINC06771846