MMsINC Database Search


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MMsINC code: MMs00266803

Type: Neutral
Formula: C₂₃H₃₁N

SMILES:

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

InChI:

InChI=1/C23H31N/c1-3-5-6-19-9-16-23(24-17-19)22-14-12-21(13-15-22)20-10-7-18(4-2)8-11-20/h9,12-18,20H,3-8,10-11H2,1-2H3/t18-,20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5702 kcal/mol

Physical Properties
Molecular Weight: 321.508 g/mol	logS: -8.20647	SlogP: 6.77497	Reactive groups: 0

Topological Properties
Globularity: 0.0377017	Sterimol/B1: 2.35531	Sterimol/B2: 3.84131	Sterimol/B3: 4.66912
Sterimol/B4: 5.41596	Sterimol/L: 20.7929

Surface and Volume Properties
Accessible surface: 650.481	Positive charged surface: 455.838	Negative charged surface: 188.156	Volume: 361.5
Hydrophobic surface: 590.496	Hydrophilic surface: 59.985

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.