MMsINC Database Search


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MMsINC code: MMs01126337

Type: Neutral
Formula: C₂₃H₂₉N₃O₂

SMILES:

O=C(N1CCN(CC1)c1ccc(NC(=O)CCC)cc1)Cc1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.765 kcal/mol

Physical Properties
Molecular Weight: 379.504 g/mol	logS: -4.75744	SlogP: 3.62489	Reactive groups: 0

Topological Properties
Globularity: 0.0467741	Sterimol/B1: 2.80626	Sterimol/B2: 3.3567	Sterimol/B3: 4.38371
Sterimol/B4: 6.66503	Sterimol/L: 22.4002

Surface and Volume Properties
Accessible surface: 697.93	Positive charged surface: 481.563	Negative charged surface: 216.367	Volume: 387.75
Hydrophobic surface: 596.962	Hydrophilic surface: 100.968

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.