MMsINC Database Search


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MMsINC code: MMs00106301

Type: Neutral
Formula: C₁₉H₁₇N₃O₂

SMILES:

OC1(N(CCc2ccccc2)C(=O)c2c1cccc2)c1[nH]ccn1

InChI:

InChI=1/C19H17N3O2/c23-17-15-8-4-5-9-16(15)19(24,18-20-11-12-21-18)22(17)13-10-14-6-2-1-3-7-14/h1-9,11-12,24H,10,13H2,(H,20,21)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6224 kcal/mol

Physical Properties
Molecular Weight: 319.364 g/mol	logS: -3.43415	SlogP: 2.61307	Reactive groups: 0

Topological Properties
Globularity: 0.0850963	Sterimol/B1: 3.61867	Sterimol/B2: 4.05682	Sterimol/B3: 4.95861
Sterimol/B4: 6.16143	Sterimol/L: 15.984

Surface and Volume Properties
Accessible surface: 560.14	Positive charged surface: 329.062	Negative charged surface: 231.078	Volume: 308
Hydrophobic surface: 449.275	Hydrophilic surface: 110.865

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.