MMsINC Database Search


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MMsINC code: MMs00999391

Type: Neutral
Formula: C₂₃H₂₃N₃O₂

SMILES:

O=C(Nc1ccc(N2CCN(CC2)C(=O)C)cc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C23H23N3O2/c1-17(27)25-12-14-26(15-13-25)22-10-8-21(9-11-22)24-23(28)20-7-6-18-4-2-3-5-19(18)16-20/h2-11,16H,12-15H2,1H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.438 kcal/mol

Physical Properties
Molecular Weight: 373.456 g/mol	logS: -5.38294	SlogP: 3.7606	Reactive groups: 0

Topological Properties
Globularity: 0.0179382	Sterimol/B1: 2.10141	Sterimol/B2: 3.76509	Sterimol/B3: 4.42147
Sterimol/B4: 4.58554	Sterimol/L: 22.1017

Surface and Volume Properties
Accessible surface: 651.826	Positive charged surface: 398.759	Negative charged surface: 242.229	Volume: 368.75
Hydrophobic surface: 562.607	Hydrophilic surface: 89.219

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.