MMsINC Database Search


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MMsINC code: MMs01159725

Type: Neutral
Formula: C₂₃H₂₅N₃O₂

SMILES:

O=C(NCCC)c1cc(NC(=O)c2cc3c(cc2)cccc3)ccc1N(C)C

InChI:

InChI=1/C23H25N3O2/c1-4-13-24-23(28)20-15-19(11-12-21(20)26(2)3)25-22(27)18-10-9-16-7-5-6-8-17(16)14-18/h5-12,14-15H,4,13H2,1-3H3,(H,24,28)(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.155 kcal/mol

Physical Properties
Molecular Weight: 375.472 g/mol	logS: -5.83527	SlogP: 4.2979	Reactive groups: 0

Topological Properties
Globularity: 0.0304309	Sterimol/B1: 2.53871	Sterimol/B2: 3.16684	Sterimol/B3: 3.95555
Sterimol/B4: 10.422	Sterimol/L: 18.6184

Surface and Volume Properties
Accessible surface: 688.818	Positive charged surface: 459.549	Negative charged surface: 217.907	Volume: 379.625
Hydrophobic surface: 600.016	Hydrophilic surface: 88.802

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.