MMsINC Database Search


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

MMsINC code: MMs02845761

Type: Neutral
Formula: C₁₈H₂₁N

SMILES:

NC(c1cc2CCCCCc2cc1)c1ccccc1

InChI:

InChI=1/C18H21N/c19-18(15-8-4-2-5-9-15)17-12-11-14-7-3-1-6-10-16(14)13-17/h2,4-5,8-9,11-13,18H,1,3,6-7,10,19H2/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3538 kcal/mol

Physical Properties
Molecular Weight: 251.373 g/mol	logS: -5.20916	SlogP: 4.09904	Reactive groups: 0

Topological Properties
Globularity: 0.178785	Sterimol/B1: 2.6404	Sterimol/B2: 3.1121	Sterimol/B3: 5.18703
Sterimol/B4: 5.695	Sterimol/L: 12.9678

Surface and Volume Properties
Accessible surface: 498.431	Positive charged surface: 319.691	Negative charged surface: 178.741	Volume: 273.625
Hydrophobic surface: 447.99	Hydrophilic surface: 50.441

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.