MMsINC Database Search


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MMsINC code: MMs02253001

Type: Neutral
Formula: C₂₃H₂₆N₂

SMILES:

n1c2c(cccc2)c(cc1)\C=C\c1ccc(NCCCCCC)cc1

InChI:

InChI=1/C23H26N2/c1-2-3-4-7-17-24-21-14-11-19(12-15-21)10-13-20-16-18-25-23-9-6-5-8-22(20)23/h5-6,8-16,18,24H,2-4,7,17H2,1H3/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7284 kcal/mol

Physical Properties
Molecular Weight: 330.475 g/mol	logS: -6.7187	SlogP: 6.3974	Reactive groups: 0

Topological Properties
Globularity: 0.00553468	Sterimol/B1: 2.3768	Sterimol/B2: 2.38003	Sterimol/B3: 4.28599
Sterimol/B4: 6.63929	Sterimol/L: 22.0735

Surface and Volume Properties
Accessible surface: 676.706	Positive charged surface: 441.235	Negative charged surface: 229.775	Volume: 363.125
Hydrophobic surface: 611.945	Hydrophilic surface: 64.761

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.