MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02321140

Type: Tautomer
Formula: C₂₁H₂₅N

SMILES:

N1(C2CC(CC1CCC2)c1ccccc1)Cc1ccccc1

InChI:

InChI=1/C21H25N/c1-3-8-17(9-4-1)16-22-20-12-7-13-21(22)15-19(14-20)18-10-5-2-6-11-18/h1-6,8-11,19-21H,7,12-16H2/t19-,20+,21-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2448 kcal/mol

Physical Properties
Molecular Weight: 291.438 g/mol	logS: -4.26679	SlogP: 5.2537	Reactive groups: 0

Topological Properties
Globularity: 0.153801	Sterimol/B1: 2.69772	Sterimol/B2: 3.17865	Sterimol/B3: 4.6947
Sterimol/B4: 7.70342	Sterimol/L: 14.7551

Surface and Volume Properties
Accessible surface: 542.97	Positive charged surface: 351.742	Negative charged surface: 191.228	Volume: 316.75
Hydrophobic surface: 538.114	Hydrophilic surface: 4.856

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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:

MMs02321139
NCID-ZINC01688539