MMsINC Database Search


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MMsINC code: MMs03920602

Type: Neutral
Formula: C₂₃H₂₆N₂

SMILES:

n1c2c(cccc2)c(NC2CCCCC2)cc1-c1ccc(cc1)CC

InChI:

InChI=1/C23H26N2/c1-2-17-12-14-18(15-13-17)22-16-23(24-19-8-4-3-5-9-19)20-10-6-7-11-21(20)25-22/h6-7,10-16,19H,2-5,8-9H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9972 kcal/mol

Physical Properties
Molecular Weight: 330.475 g/mol	logS: -6.62534	SlogP: 6.20877	Reactive groups: 0

Topological Properties
Globularity: 0.0492712	Sterimol/B1: 2.6368	Sterimol/B2: 4.17332	Sterimol/B3: 4.66449
Sterimol/B4: 9.50282	Sterimol/L: 15.2484

Surface and Volume Properties
Accessible surface: 623.917	Positive charged surface: 400.136	Negative charged surface: 213.424	Volume: 353
Hydrophobic surface: 576.12	Hydrophilic surface: 47.797

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.