MMsINC Database Search


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MMsINC code: MMs01015046

Type: Neutral
Formula: C₂₃H₂₅N₃O₂

SMILES:

O=C1N2C(=Nc3c1ccc(c3)C(=O)N(CC)c1cc(ccc1)C)CCCCC2

InChI:

InChI=1/C23H25N3O2/c1-3-25(18-9-7-8-16(2)14-18)22(27)17-11-12-19-20(15-17)24-21-10-5-4-6-13-26(21)23(19)28/h7-9,11-12,14-15H,3-6,10,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.593 kcal/mol

Physical Properties
Molecular Weight: 375.472 g/mol	logS: -5.38666	SlogP: 4.72152	Reactive groups: 0

Topological Properties
Globularity: 0.0263652	Sterimol/B1: 2.53423	Sterimol/B2: 2.57558	Sterimol/B3: 3.85283
Sterimol/B4: 7.97353	Sterimol/L: 18.6122

Surface and Volume Properties
Accessible surface: 633.281	Positive charged surface: 411.802	Negative charged surface: 221.479	Volume: 367.125
Hydrophobic surface: 542.147	Hydrophilic surface: 91.134

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.