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MMsINC code: MMs02839570

Type: Neutral
Formula: C₂₃H₂₇N

SMILES:

N1(CCCCC1CC=C1c2c(CCc3c1cccc3)cccc2)C

InChI:

InChI=1/C23H27N/c1-24-17-7-6-10-20(24)15-16-23-21-11-4-2-8-18(21)13-14-19-9-3-5-12-22(19)23/h2-5,8-9,11-12,16,20H,6-7,10,13-15,17H2,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.42 kcal/mol

Physical Properties
Molecular Weight: 317.476 g/mol	logS: -5.02151	SlogP: 4.90853	Reactive groups: 0

Topological Properties
Globularity: 0.172192	Sterimol/B1: 3.92023	Sterimol/B2: 4.28001	Sterimol/B3: 4.61346
Sterimol/B4: 6.99472	Sterimol/L: 13.9843

Surface and Volume Properties
Accessible surface: 570.675	Positive charged surface: 412.32	Negative charged surface: 158.354	Volume: 343.375
Hydrophobic surface: 564.951	Hydrophilic surface: 5.7239999999999

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02839571
PUBCHEM-ZINC01996656