MMsINC Database Search


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MMsINC code: MMs00707133

Type: Neutral
Formula: C₂₃H₃₁N

SMILES:

n1(c2c(cc(cc2)C(C)(C)C)c2cc(ccc12)C(C)(C)C)C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0956 kcal/mol

Physical Properties
Molecular Weight: 321.508 g/mol	logS: -8.10905	SlogP: 7.0659	Reactive groups: 0

Topological Properties
Globularity: 0.0868994	Sterimol/B1: 2.37393	Sterimol/B2: 2.57189	Sterimol/B3: 4.87536
Sterimol/B4: 9.31787	Sterimol/L: 15.3728

Surface and Volume Properties
Accessible surface: 615.98	Positive charged surface: 392.732	Negative charged surface: 211.59	Volume: 362.125
Hydrophobic surface: 472.502	Hydrophilic surface: 143.478

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.