MMsINC Database Search


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MMsINC code: MMs01735018

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

O=C\1N(NC(=O)/C/1=C/c1ccc(N(C)C)cc1)c1ccccc1

InChI:

InChI=1/C18H17N3O2/c1-20(2)14-10-8-13(9-11-14)12-16-17(22)19-21(18(16)23)15-6-4-3-5-7-15/h3-12H,1-2H3,(H,19,22)/b16-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.905 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -4.12503	SlogP: 2.214	Reactive groups: 0

Topological Properties
Globularity: 0.0326956	Sterimol/B1: 2.5332	Sterimol/B2: 4.03126	Sterimol/B3: 4.45575
Sterimol/B4: 6.58675	Sterimol/L: 16.3386

Surface and Volume Properties
Accessible surface: 542.419	Positive charged surface: 353.767	Negative charged surface: 188.651	Volume: 296.625
Hydrophobic surface: 454.708	Hydrophilic surface: 87.711

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.