MMsINC Database Search


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

MMsINC code: MMs02037429

Type: Neutral
Formula: C₂₄H₂₉N₅O

SMILES:

O=C(N1CCN(CC1)c1ccccc1)CN1CCC(CC1)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C24H29N5O/c30-23(29-16-14-28(15-17-29)20-6-2-1-3-7-20)18-27-12-10-19(11-13-27)24-25-21-8-4-5-9-22(21)26-24/h1-9,19H,10-18H2,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.69 kcal/mol

Physical Properties
Molecular Weight: 403.53 g/mol	logS: -3.93343	SlogP: 3.0911	Reactive groups: 0

Topological Properties
Globularity: 0.0380294	Sterimol/B1: 2.097	Sterimol/B2: 3.52102	Sterimol/B3: 4.96539
Sterimol/B4: 5.81624	Sterimol/L: 23.0979

Surface and Volume Properties
Accessible surface: 708.55	Positive charged surface: 493.688	Negative charged surface: 214.862	Volume: 401.625
Hydrophobic surface: 635.111	Hydrophilic surface: 73.439

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02037430
IFLAB-ZINC04304082