MMsINC Database Search


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MMsINC code: MMs00762329

Type: Neutral
Formula: C₂₃H₂₁N₃O

SMILES:

Oc1c2ncccc2ccc1C(Nc1ncccc1)c1ccc(cc1)CC

InChI:

InChI=1/C23H21N3O/c1-2-16-8-10-18(11-9-16)21(26-20-7-3-4-14-24-20)19-13-12-17-6-5-15-25-22(17)23(19)27/h3-15,21,27H,2H2,1H3,(H,24,26)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9512 kcal/mol

Physical Properties
Molecular Weight: 355.441 g/mol	logS: -4.98599	SlogP: 5.19477	Reactive groups: 0

Topological Properties
Globularity: 0.165583	Sterimol/B1: 4.13918	Sterimol/B2: 4.1708	Sterimol/B3: 6.9941
Sterimol/B4: 7.0439	Sterimol/L: 15.4101

Surface and Volume Properties
Accessible surface: 625.514	Positive charged surface: 402.801	Negative charged surface: 217.541	Volume: 355.5
Hydrophobic surface: 523.54	Hydrophilic surface: 101.974

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.