MMsINC Database Search


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MMsINC code: MMs00687334

Type: Neutral
Formula: C₂₃H₁₇N₃O₂

SMILES:

o1c2c(cc1C(=O)Nc1cc(ccc1C)-c1[nH]c3c(n1)cccc3)cccc2

InChI:

InChI=1/C23H17N3O2/c1-14-10-11-16(22-24-17-7-3-4-8-18(17)25-22)12-19(14)26-23(27)21-13-15-6-2-5-9-20(15)28-21/h2-13H,1H3,(H,24,25)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3259 kcal/mol

Physical Properties
Molecular Weight: 367.408 g/mol	logS: -8.21895	SlogP: 5.53682	Reactive groups: 0

Topological Properties
Globularity: 0.00887646	Sterimol/B1: 2.35845	Sterimol/B2: 2.59883	Sterimol/B3: 2.93315
Sterimol/B4: 9.91166	Sterimol/L: 19.6941

Surface and Volume Properties
Accessible surface: 651.147	Positive charged surface: 361.091	Negative charged surface: 284.297	Volume: 351
Hydrophobic surface: 574.338	Hydrophilic surface: 76.809

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.