MMsINC Database Search


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MMsINC code: MMs00762256

Type: Neutral
Formula: C₂₃H₂₉N₃O₂

SMILES:

O=C(N1CCN(CC1)c1ccc(NC(=O)CCCC)cc1)c1ccccc1C

InChI:

InChI=1/C23H29N3O2/c1-3-4-9-22(27)24-19-10-12-20(13-11-19)25-14-16-26(17-15-25)23(28)21-8-6-5-7-18(21)2/h5-8,10-13H,3-4,9,14-17H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.185 kcal/mol

Physical Properties
Molecular Weight: 379.504 g/mol	logS: -5.21119	SlogP: 4.08612	Reactive groups: 0

Topological Properties
Globularity: 0.0440503	Sterimol/B1: 3.70743	Sterimol/B2: 3.94262	Sterimol/B3: 4.70981
Sterimol/B4: 5.66751	Sterimol/L: 21.5784

Surface and Volume Properties
Accessible surface: 694.676	Positive charged surface: 482.52	Negative charged surface: 212.156	Volume: 387.5
Hydrophobic surface: 593.351	Hydrophilic surface: 101.325

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.