MMsINC Database Search


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MMsINC code: MMs00946186

Type: Neutral
Formula: C₂₃H₂₅N₃O₂

SMILES:

O(C)c1ccc(Nc2ncc(c3c2cccc3)C(=O)N2CCC(CC2)C)cc1

InChI:

InChI=1/C23H25N3O2/c1-16-11-13-26(14-12-16)23(27)21-15-24-22(20-6-4-3-5-19(20)21)25-17-7-9-18(28-2)10-8-17/h3-10,15-16H,11-14H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.888 kcal/mol

Physical Properties
Molecular Weight: 375.472 g/mol	logS: -5.29609	SlogP: 4.8591	Reactive groups: 0

Topological Properties
Globularity: 0.0854393	Sterimol/B1: 2.28546	Sterimol/B2: 3.3208	Sterimol/B3: 5.93821
Sterimol/B4: 9.41241	Sterimol/L: 16.9225

Surface and Volume Properties
Accessible surface: 658.168	Positive charged surface: 454.523	Negative charged surface: 194.066	Volume: 374.125
Hydrophobic surface: 580.481	Hydrophilic surface: 77.687

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.