MMsINC Database Search


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MMsINC code: MMs00947238

Type: Neutral
Formula: C₂₅H₃₁N₃O

SMILES:

O=C(Nc1cc2c(nc(N(CC)CC)cc2C)cc1)c1ccc(cc1)CCCC

InChI:

InChI=1/C25H31N3O/c1-5-8-9-19-10-12-20(13-11-19)25(29)26-21-14-15-23-22(17-21)18(4)16-24(27-23)28(6-2)7-3/h10-17H,5-9H2,1-4H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6362 kcal/mol

Physical Properties
Molecular Weight: 389.543 g/mol	logS: -7.33	SlogP: 5.98429	Reactive groups: 0

Topological Properties
Globularity: 0.0291077	Sterimol/B1: 2.32122	Sterimol/B2: 3.81071	Sterimol/B3: 5.30328
Sterimol/B4: 5.64706	Sterimol/L: 22.2799

Surface and Volume Properties
Accessible surface: 738.408	Positive charged surface: 496.389	Negative charged surface: 237.415	Volume: 414.125
Hydrophobic surface: 606.632	Hydrophilic surface: 131.776

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.