MMsINC Database Search


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MMsINC code: MMs02815362

Type: Neutral
Formula: C₂₃H₂₆N₂

SMILES:

n1cc2c(cc1)c(c1n(c3c(c1c2CCCC)cccc3)CCC)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2293 kcal/mol

Physical Properties
Molecular Weight: 330.475 g/mol	logS: -6.74424	SlogP: 6.67009	Reactive groups: 0

Topological Properties
Globularity: 0.0974556	Sterimol/B1: 2.12193	Sterimol/B2: 4.7752	Sterimol/B3: 5.73977
Sterimol/B4: 8.34223	Sterimol/L: 15.0911

Surface and Volume Properties
Accessible surface: 586.893	Positive charged surface: 381.282	Negative charged surface: 186.994	Volume: 354
Hydrophobic surface: 523.94	Hydrophilic surface: 62.953

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.