MMsINC Database Search


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MMsINC code: MMs02795876

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

OC(=O)c1c2c(ncnc2N(Cc2ccccc2)CC)ccc1

InChI:

InChI=1/C18H17N3O2/c1-2-21(11-13-7-4-3-5-8-13)17-16-14(18(22)23)9-6-10-15(16)19-12-20-17/h3-10,12H,2,11H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.875 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -4.4376	SlogP: 3.6209	Reactive groups: 0

Topological Properties
Globularity: 0.17146	Sterimol/B1: 2.39981	Sterimol/B2: 4.39387	Sterimol/B3: 5.4341
Sterimol/B4: 5.92463	Sterimol/L: 14.3583

Surface and Volume Properties
Accessible surface: 508.18	Positive charged surface: 326.458	Negative charged surface: 179.001	Volume: 292.125
Hydrophobic surface: 378.035	Hydrophilic surface: 130.145

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

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Ions/Tautomers related molecules: no related molecules available.