MMsINC Database Search


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MMsINC code: MMs01177172

Type: Neutral
Formula: C₁₈H₁₉N₃O

SMILES:

O=C(N(Cc1cccnc1)Cc1n(c2c(c1)cccc2)C)C

InChI:

InChI=1/C18H19N3O/c1-14(22)21(12-15-6-5-9-19-11-15)13-17-10-16-7-3-4-8-18(16)20(17)2/h3-11H,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1808 kcal/mol

Physical Properties
Molecular Weight: 293.37 g/mol	logS: -2.27897	SlogP: 4.014	Reactive groups: 0

Topological Properties
Globularity: 0.0687079	Sterimol/B1: 2.35568	Sterimol/B2: 2.8509	Sterimol/B3: 3.85833
Sterimol/B4: 7.91365	Sterimol/L: 16.1768

Surface and Volume Properties
Accessible surface: 526.263	Positive charged surface: 334.438	Negative charged surface: 186.696	Volume: 296.25
Hydrophobic surface: 464.124	Hydrophilic surface: 62.139

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.