MMsINC Database Search


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MMsINC code: MMs00689204

Type: Neutral
Formula: C₂₄H₂₅N₃O₂

SMILES:

O=C(Nc1ccc(N(CC)CC)cc1)c1ccccc1NC(=O)c1ccccc1

InChI:

InChI=1/C24H25N3O2/c1-3-27(4-2)20-16-14-19(15-17-20)25-24(29)21-12-8-9-13-22(21)26-23(28)18-10-6-5-7-11-18/h5-17H,3-4H2,1-2H3,(H,25,29)(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.323 kcal/mol

Physical Properties
Molecular Weight: 387.483 g/mol	logS: -5.90669	SlogP: 5.0374	Reactive groups: 0

Topological Properties
Globularity: 0.0278385	Sterimol/B1: 3.12033	Sterimol/B2: 3.18834	Sterimol/B3: 4.12853
Sterimol/B4: 10.0815	Sterimol/L: 17.2184

Surface and Volume Properties
Accessible surface: 691.194	Positive charged surface: 416.588	Negative charged surface: 274.606	Volume: 391.75
Hydrophobic surface: 574.812	Hydrophilic surface: 116.382

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.