MMsINC Database Search


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MMsINC code: MMs00727010

Type: Neutral
Formula: C₂₄H₂₅N₃O₂

SMILES:

O=C(N(Cc1ccccc1)c1ncccc1)c1ccc(NC(=O)CCCC)cc1

InChI:

InChI=1/C24H25N3O2/c1-2-3-12-23(28)26-21-15-13-20(14-16-21)24(29)27(22-11-7-8-17-25-22)18-19-9-5-4-6-10-19/h4-11,13-17H,2-3,12,18H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.077 kcal/mol

Physical Properties
Molecular Weight: 387.483 g/mol	logS: -5.51156	SlogP: 5.3237	Reactive groups: 0

Topological Properties
Globularity: 0.0740737	Sterimol/B1: 2.39589	Sterimol/B2: 5.24591	Sterimol/B3: 5.42236
Sterimol/B4: 6.2051	Sterimol/L: 20.4978

Surface and Volume Properties
Accessible surface: 689.718	Positive charged surface: 450.412	Negative charged surface: 239.306	Volume: 389.5
Hydrophobic surface: 587.995	Hydrophilic surface: 101.723

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.