MMsINC Database Search


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MMsINC code: MMs00762339

Type: Neutral
Formula: C₂₃H₂₁N₃O

SMILES:

Oc1c2nc(ccc2ccc1C(Nc1nc(ccc1)C)c1ccccc1)C

InChI:

InChI=1/C23H21N3O/c1-15-7-6-10-20(24-15)26-21(17-8-4-3-5-9-17)19-14-13-18-12-11-16(2)25-22(18)23(19)27/h3-14,21,27H,1-2H3,(H,24,26)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.966 kcal/mol

Physical Properties
Molecular Weight: 355.441 g/mol	logS: -4.62363	SlogP: 5.24924	Reactive groups: 0

Topological Properties
Globularity: 0.14642	Sterimol/B1: 2.30617	Sterimol/B2: 4.20857	Sterimol/B3: 4.73053
Sterimol/B4: 9.30211	Sterimol/L: 16.9244

Surface and Volume Properties
Accessible surface: 636.585	Positive charged surface: 378.796	Negative charged surface: 252.1	Volume: 357.5
Hydrophobic surface: 563.594	Hydrophilic surface: 72.991

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.