MMsINC Database Search


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MMsINC code: MMs03901819

Type: Neutral
Formula: C₂₃H₂₁N₃O

SMILES:

Oc1c2ncccc2ccc1C(Nc1cc(cc(c1)C)C)c1ncccc1

InChI:

InChI=1/C23H21N3O/c1-15-12-16(2)14-18(13-15)26-22(20-7-3-4-10-24-20)19-9-8-17-6-5-11-25-21(17)23(19)27/h3-14,22,26-27H,1-2H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.537 kcal/mol

Physical Properties
Molecular Weight: 355.441 g/mol	logS: -4.78635	SlogP: 5.24924	Reactive groups: 0

Topological Properties
Globularity: 0.170649	Sterimol/B1: 2.40664	Sterimol/B2: 5.68711	Sterimol/B3: 5.85674
Sterimol/B4: 6.83255	Sterimol/L: 16.3469

Surface and Volume Properties
Accessible surface: 636.742	Positive charged surface: 409.06	Negative charged surface: 221.981	Volume: 355
Hydrophobic surface: 573.745	Hydrophilic surface: 62.997

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.