MMsINC Database Search


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MMsINC code: MMs01966013

Type: Neutral
Formula: C₂₃H₂₉N₃O₂

SMILES:

O=C(N1CCN(CC1)c1ccc(NC(=O)Cc2ccccc2)cc1)C(C)(C)C

InChI:

InChI=1/C23H29N3O2/c1-23(2,3)22(28)26-15-13-25(14-16-26)20-11-9-19(10-12-20)24-21(27)17-18-7-5-4-6-8-18/h4-12H,13-17H2,1-3H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=208.652 kcal/mol

Physical Properties
Molecular Weight: 379.504 g/mol	logS: -4.17184	SlogP: 3.56247	Reactive groups: 0

Topological Properties
Globularity: 0.0401409	Sterimol/B1: 3.25766	Sterimol/B2: 4.40038	Sterimol/B3: 4.41758
Sterimol/B4: 5.02623	Sterimol/L: 20.6747

Surface and Volume Properties
Accessible surface: 672.194	Positive charged surface: 452.057	Negative charged surface: 220.137	Volume: 385.5
Hydrophobic surface: 550.941	Hydrophilic surface: 121.253

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.