MMsINC Database Search


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MMsINC code: MMs02565355

Type: Neutral
Formula: C₂₅H₃₁N₃

SMILES:

n1c(nc2c(cccc2)c1N(C)C1CCCCC1)-c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C25H31N3/c1-25(2,3)19-16-14-18(15-17-19)23-26-22-13-9-8-12-21(22)24(27-23)28(4)20-10-6-5-7-11-20/h8-9,12-17,20H,5-7,10-11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.608 kcal/mol

Physical Properties
Molecular Weight: 373.544 g/mol	logS: -8.54947	SlogP: 6.3632	Reactive groups: 0

Topological Properties
Globularity: 0.0955441	Sterimol/B1: 3.01576	Sterimol/B2: 5.00941	Sterimol/B3: 6.11742
Sterimol/B4: 7.81556	Sterimol/L: 15.989

Surface and Volume Properties
Accessible surface: 672.997	Positive charged surface: 455.967	Negative charged surface: 209.29	Volume: 399.375
Hydrophobic surface: 601.913	Hydrophilic surface: 71.084

Pharmacophoric Properties
Hydrogen bond donors: 0	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.