MMsINC Database Search


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MMsINC code: MMs00106299

Type: Neutral
Formula: C₁₈H₁₅N₃O₂

SMILES:

OC1(N(C(=O)c2c1cccc2)c1ccc(cc1)C)c1[nH]ccn1

InChI:

InChI=1/C18H15N3O2/c1-12-6-8-13(9-7-12)21-16(22)14-4-2-3-5-15(14)18(21,23)17-19-10-11-20-17/h2-11,23H,1H3,(H,19,20)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.273 kcal/mol

Physical Properties
Molecular Weight: 305.337 g/mol	logS: -3.90256	SlogP: 2.88342	Reactive groups: 0

Topological Properties
Globularity: 0.0813695	Sterimol/B1: 3.5908	Sterimol/B2: 4.18316	Sterimol/B3: 4.4859
Sterimol/B4: 6.4326	Sterimol/L: 14.7957

Surface and Volume Properties
Accessible surface: 519.312	Positive charged surface: 298.246	Negative charged surface: 221.066	Volume: 288.625
Hydrophobic surface: 410.214	Hydrophilic surface: 109.098

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.