MMsINC Database Search


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MMsINC code: MMs00072197

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)C)CC(=O)NCc1ccccc1

InChI:

InChI=1/C18H17N3O2/c1-13-15-9-5-6-10-16(15)18(23)21(20-13)12-17(22)19-11-14-7-3-2-4-8-14/h2-10H,11-12H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1876 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -4.03329	SlogP: 2.4492	Reactive groups: 0

Topological Properties
Globularity: 0.0292279	Sterimol/B1: 2.18168	Sterimol/B2: 3.12156	Sterimol/B3: 3.33815
Sterimol/B4: 7.44164	Sterimol/L: 18.335

Surface and Volume Properties
Accessible surface: 572.078	Positive charged surface: 342.637	Negative charged surface: 229.441	Volume: 298.125
Hydrophobic surface: 471.27	Hydrophilic surface: 100.808

Pharmacophoric Properties
Hydrogen bond donors: 1	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.