MMsINC Database Search


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MMsINC code: MMs03174476

Type: Neutral
Formula: C₂₃H₂₆N₂

SMILES:

n1c2c(cc(cc2)C)c(cc1\C=C\c1ccc(N(CC)CC)cc1)C

InChI:

InChI=1/C23H26N2/c1-5-25(6-2)21-12-9-19(10-13-21)8-11-20-16-18(4)22-15-17(3)7-14-23(22)24-20/h7-16H,5-6H2,1-4H3/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2953 kcal/mol

Physical Properties
Molecular Weight: 330.475 g/mol	logS: -5.90329	SlogP: 5.86824	Reactive groups: 0

Topological Properties
Globularity: 0.0166765	Sterimol/B1: 2.09712	Sterimol/B2: 3.17708	Sterimol/B3: 4.47254
Sterimol/B4: 6.48942	Sterimol/L: 19.2144

Surface and Volume Properties
Accessible surface: 666.648	Positive charged surface: 406.081	Negative charged surface: 254.08	Volume: 361.625
Hydrophobic surface: 584.846	Hydrophilic surface: 81.802

Pharmacophoric Properties
Hydrogen bond donors: 0	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.