MMsINC Database Search


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MMsINC code: MMs02815557

Type: Neutral
Formula: C₂₃H₂₆N₂

SMILES:

[nH]1c2c(c3c1cccc3)c(c1c(cncc1)c2CCCC)CCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6027 kcal/mol

Physical Properties
Molecular Weight: 330.475 g/mol	logS: -7.86691	SlogP: 6.55444	Reactive groups: 0

Topological Properties
Globularity: 0.0535059	Sterimol/B1: 2.2475	Sterimol/B2: 3.99447	Sterimol/B3: 5.48582
Sterimol/B4: 8.40179	Sterimol/L: 17.1879

Surface and Volume Properties
Accessible surface: 614.877	Positive charged surface: 399.296	Negative charged surface: 195.514	Volume: 356.375
Hydrophobic surface: 540.949	Hydrophilic surface: 73.928

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.