MMsINC Database Search


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MMsINC code: MMs01036162

Type: Neutral
Formula: C₂₃H₂₅N₃O₂

SMILES:

O=C1N(CC(=O)Nc2ccccc2)C2(N=C1c1ccccc1)CCC(CC2)C

InChI:

InChI=1/C23H25N3O2/c1-17-12-14-23(15-13-17)25-21(18-8-4-2-5-9-18)22(28)26(23)16-20(27)24-19-10-6-3-7-11-19/h2-11,17H,12-16H2,1H3,(H,24,27)/t17-,23-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7009 kcal/mol

Physical Properties
Molecular Weight: 375.472 g/mol	logS: -6.03873	SlogP: 3.863	Reactive groups: 0

Topological Properties
Globularity: 0.125806	Sterimol/B1: 2.28617	Sterimol/B2: 3.01351	Sterimol/B3: 5.14342
Sterimol/B4: 11.2511	Sterimol/L: 17.0332

Surface and Volume Properties
Accessible surface: 658.112	Positive charged surface: 415.526	Negative charged surface: 242.585	Volume: 376.125
Hydrophobic surface: 571.947	Hydrophilic surface: 86.165

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.