MMsINC Database Search


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MMsINC code: MMs00241298

Type: Neutral
Formula: C₂₃H₂₇N₃O₂

SMILES:

O=C(N1CCc2c1cccc2)C1(NC(=O)Nc2ccccc2C)CCCCC1

InChI:

InChI=1/C23H27N3O2/c1-17-9-3-5-11-19(17)24-22(28)25-23(14-7-2-8-15-23)21(27)26-16-13-18-10-4-6-12-20(18)26/h3-6,9-12H,2,7-8,13-16H2,1H3,(H2,24,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=207.066 kcal/mol

Physical Properties
Molecular Weight: 377.488 g/mol	logS: -5.13411	SlogP: 4.40869	Reactive groups: 0

Topological Properties
Globularity: 0.355144	Sterimol/B1: 2.86021	Sterimol/B2: 4.46053	Sterimol/B3: 6.8571
Sterimol/B4: 7.58325	Sterimol/L: 13.6099

Surface and Volume Properties
Accessible surface: 614.087	Positive charged surface: 402.698	Negative charged surface: 211.389	Volume: 370.125
Hydrophobic surface: 579.542	Hydrophilic surface: 34.545

Pharmacophoric Properties
Hydrogen bond donors: 2	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.