MMsINC Database Search


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MMsINC code: MMs03109757

Type: Neutral
Formula: C₁₈H₁₇N₃

SMILES:

n1cnc2c(cc(cc2)-c2ccccc2C)c1NC1CC1

InChI:

InChI=1/C18H17N3/c1-12-4-2-3-5-15(12)13-6-9-17-16(10-13)18(20-11-19-17)21-14-7-8-14/h2-6,9-11,14H,7-8H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2537 kcal/mol

Physical Properties
Molecular Weight: 275.355 g/mol	logS: -5.69482	SlogP: 4.17952	Reactive groups: 0

Topological Properties
Globularity: 0.0938825	Sterimol/B1: 2.29396	Sterimol/B2: 2.95064	Sterimol/B3: 5.20897
Sterimol/B4: 7.04509	Sterimol/L: 13.8967

Surface and Volume Properties
Accessible surface: 528.042	Positive charged surface: 328.653	Negative charged surface: 192.282	Volume: 284
Hydrophobic surface: 406.915	Hydrophilic surface: 121.127

Pharmacophoric Properties
Hydrogen bond donors: 1	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.