MMsINC Database Search


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MMsINC code: MMs02042654

Type: Neutral
Formula: C₁₈H₁₉N₅

SMILES:

n1c(cc(nc1-n1nc(cc1C)C)N1CCc2c1cccc2)C

InChI:

InChI=1/C18H19N5/c1-12-11-17(22-9-8-15-6-4-5-7-16(15)22)20-18(19-12)23-14(3)10-13(2)21-23/h4-7,10-11H,8-9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0594 kcal/mol

Physical Properties
Molecular Weight: 305.385 g/mol	logS: -4.22996	SlogP: 3.28173	Reactive groups: 0

Topological Properties
Globularity: 0.0174478	Sterimol/B1: 1.97144	Sterimol/B2: 2.44749	Sterimol/B3: 2.50366
Sterimol/B4: 10.1902	Sterimol/L: 14.1003

Surface and Volume Properties
Accessible surface: 562.831	Positive charged surface: 368.074	Negative charged surface: 194.757	Volume: 307.25
Hydrophobic surface: 515.174	Hydrophilic surface: 47.657

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules: no related molecules available.