MMsINC Database Search


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MMsINC code: MMs01158978

Type: Neutral
Formula: C₂₃H₂₅N₃O₂

SMILES:

O(C)c1ccc(-n2nc(cc2C(=O)N2CCC(CC2)C)-c2ccccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.812 kcal/mol

Physical Properties
Molecular Weight: 375.472 g/mol	logS: -5.44678	SlogP: 4.42	Reactive groups: 0

Topological Properties
Globularity: 0.0756375	Sterimol/B1: 2.19219	Sterimol/B2: 2.24282	Sterimol/B3: 5.11662
Sterimol/B4: 12.2941	Sterimol/L: 16.8834

Surface and Volume Properties
Accessible surface: 667.146	Positive charged surface: 441.084	Negative charged surface: 226.062	Volume: 375.125
Hydrophobic surface: 596.882	Hydrophilic surface: 70.264

Pharmacophoric Properties
Hydrogen bond donors: 0	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.