MMsINC Database Search


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MMsINC code: MMs01189814

Type: Neutral
Formula: C₂₃H₂₁N₃O

SMILES:

O=C(N(Cc1n(c2c(c1)cccc2)C)Cc1ncccc1)c1ccccc1

InChI:

InChI=1/C23H21N3O/c1-25-21(15-19-11-5-6-13-22(19)25)17-26(16-20-12-7-8-14-24-20)23(27)18-9-3-2-4-10-18/h2-15H,16-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.218 kcal/mol

Physical Properties
Molecular Weight: 355.441 g/mol	logS: -4.19243	SlogP: 5.3079	Reactive groups: 0

Topological Properties
Globularity: 0.0911156	Sterimol/B1: 2.66078	Sterimol/B2: 3.52998	Sterimol/B3: 4.59126
Sterimol/B4: 9.72556	Sterimol/L: 14.8341

Surface and Volume Properties
Accessible surface: 601.72	Positive charged surface: 362.021	Negative charged surface: 234.089	Volume: 356.25
Hydrophobic surface: 559.848	Hydrophilic surface: 41.872

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1

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Ions/Tautomers related molecules: no related molecules available.