MMsINC Database Search


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MMsINC code: MMs02122822

Type: Tautomer
Formula: C₂₃H₃₁N

SMILES:

N1(CC(CCC1)Cc1ccc(cc1)C(C)(C)C)Cc1ccccc1

InChI:

InChI=1/C23H31N/c1-23(2,3)22-13-11-19(12-14-22)16-21-10-7-15-24(18-21)17-20-8-5-4-6-9-20/h4-6,8-9,11-14,21H,7,10,15-18H2,1-3H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.574 kcal/mol

Physical Properties
Molecular Weight: 321.508 g/mol	logS: -5.73399	SlogP: 5.70517	Reactive groups: 0

Topological Properties
Globularity: 0.0814922	Sterimol/B1: 3.44307	Sterimol/B2: 3.92923	Sterimol/B3: 4.16577
Sterimol/B4: 5.15654	Sterimol/L: 18.6693

Surface and Volume Properties
Accessible surface: 632.416	Positive charged surface: 434.61	Negative charged surface: 197.807	Volume: 361.75
Hydrophobic surface: 572.299	Hydrophilic surface: 60.117

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02122821
KEYORGANICS-ZINC04105065