MMsINC Database Search


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MMsINC code: MMs01256363

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5593 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -4.35314	SlogP: 2.4492	Reactive groups: 0

Topological Properties
Globularity: 0.0611599	Sterimol/B1: 2.53315	Sterimol/B2: 2.90913	Sterimol/B3: 4.4366
Sterimol/B4: 9.08598	Sterimol/L: 16.0685

Surface and Volume Properties
Accessible surface: 568.497	Positive charged surface: 342.65	Negative charged surface: 225.847	Volume: 298.625
Hydrophobic surface: 462.595	Hydrophilic surface: 105.902

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.