MMsINC Database Search


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MMsINC code: MMs00990133

Type: Neutral
Formula: C₂₄H₃₃N

SMILES:

n1cc(ccc1-c1ccc(cc1)C1CCC(CC1)CC)CCCCC

InChI:

InChI=1/C24H33N/c1-3-5-6-7-20-10-17-24(25-18-20)23-15-13-22(14-16-23)21-11-8-19(4-2)9-12-21/h10,13-19,21H,3-9,11-12H2,1-2H3/t19-,21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6142 kcal/mol

Physical Properties
Molecular Weight: 335.535 g/mol	logS: -8.72169	SlogP: 7.16507	Reactive groups: 0

Topological Properties
Globularity: 0.0333065	Sterimol/B1: 2.8434	Sterimol/B2: 4.01186	Sterimol/B3: 4.36133
Sterimol/B4: 5.25156	Sterimol/L: 21.6988

Surface and Volume Properties
Accessible surface: 672.139	Positive charged surface: 482.722	Negative charged surface: 184.238	Volume: 381.625
Hydrophobic surface: 614.955	Hydrophilic surface: 57.184

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.