MMsINC Database Search


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MMsINC code: MMs02586432

Type: Neutral
Formula: C₂₃H₂₁N₃O

SMILES:

Oc1c2ncccc2ccc1C(Nc1ccccc1CC)c1ncccc1

InChI:

InChI=1/C23H21N3O/c1-2-16-8-3-4-10-19(16)26-22(20-11-5-6-14-24-20)18-13-12-17-9-7-15-25-21(17)23(18)27/h3-15,22,26-27H,2H2,1H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.623 kcal/mol

Physical Properties
Molecular Weight: 355.441 g/mol	logS: -4.5142	SlogP: 5.19477	Reactive groups: 0

Topological Properties
Globularity: 0.208411	Sterimol/B1: 2.78955	Sterimol/B2: 3.30769	Sterimol/B3: 6.2785
Sterimol/B4: 8.52656	Sterimol/L: 15.9115

Surface and Volume Properties
Accessible surface: 615.571	Positive charged surface: 390.921	Negative charged surface: 219.002	Volume: 357
Hydrophobic surface: 541.277	Hydrophilic surface: 74.294

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.