MMsINC Database Search


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MMsINC code: MMs01125836

Type: Neutral
Formula: C₂₅H₃₁N₃O₂

SMILES:

O=C(N1CCCC1)c1cc(NC(=O)c2ccc(cc2)CC)ccc1N1CCCCC1

InChI:

InChI=1/C25H31N3O2/c1-2-19-8-10-20(11-9-19)24(29)26-21-12-13-23(27-14-4-3-5-15-27)22(18-21)25(30)28-16-6-7-17-28/h8-13,18H,2-7,14-17H2,1H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.804 kcal/mol

Physical Properties
Molecular Weight: 405.542 g/mol	logS: -5.61809	SlogP: 4.72757	Reactive groups: 0

Topological Properties
Globularity: 0.0415676	Sterimol/B1: 2.73184	Sterimol/B2: 4.55457	Sterimol/B3: 4.99095
Sterimol/B4: 7.37544	Sterimol/L: 19.9569

Surface and Volume Properties
Accessible surface: 726.264	Positive charged surface: 519.469	Negative charged surface: 206.795	Volume: 413
Hydrophobic surface: 632.899	Hydrophilic surface: 93.365

Pharmacophoric Properties
Hydrogen bond donors: 1	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.