MMsINC Database Search


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MMsINC code: MMs01066824

Type: Neutral
Formula: C₁₈H₁₇N₃O

SMILES:

O=C(N(Cc1ccccc1)C)c1[nH]nc(c1)-c1ccccc1

InChI:

InChI=1/C18H17N3O/c1-21(13-14-8-4-2-5-9-14)18(22)17-12-16(19-20-17)15-10-6-3-7-11-15/h2-12H,13H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2506 kcal/mol

Physical Properties
Molecular Weight: 291.354 g/mol	logS: -4.17706	SlogP: 3.6153	Reactive groups: 0

Topological Properties
Globularity: 0.0538009	Sterimol/B1: 2.27905	Sterimol/B2: 3.65085	Sterimol/B3: 3.79628
Sterimol/B4: 6.99396	Sterimol/L: 16.8324

Surface and Volume Properties
Accessible surface: 539.804	Positive charged surface: 315.851	Negative charged surface: 223.953	Volume: 294.25
Hydrophobic surface: 460.127	Hydrophilic surface: 79.677

Pharmacophoric Properties
Hydrogen bond donors: 2	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.