MMsINC Database Search


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MMsINC code: MMs01152244

Type: Neutral
Formula: C₂₃H₃₁N₃O₂

SMILES:

O=C(N(CC)CC)c1cc(NC(=O)C(CC)c2ccccc2)ccc1N(C)C

InChI:

InChI=1/C23H31N3O2/c1-6-19(17-12-10-9-11-13-17)22(27)24-18-14-15-21(25(4)5)20(16-18)23(28)26(7-2)8-3/h9-16,19H,6-8H2,1-5H3,(H,24,27)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.524 kcal/mol

Physical Properties
Molecular Weight: 381.52 g/mol	logS: -4.7553	SlogP: 4.3669	Reactive groups: 0

Topological Properties
Globularity: 0.125285	Sterimol/B1: 2.52794	Sterimol/B2: 3.6358	Sterimol/B3: 6.63098
Sterimol/B4: 7.37112	Sterimol/L: 16.5794

Surface and Volume Properties
Accessible surface: 685.798	Positive charged surface: 490.3	Negative charged surface: 195.498	Volume: 401.625
Hydrophobic surface: 574.045	Hydrophilic surface: 111.753

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.