MMsINC Database Search


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

MMsINC code: MMs00230399

Type: Tautomer
Formula: C₁₈H₂₁N

SMILES:

N(C(CC=C)(C)c1ccccc1)Cc1ccccc1

InChI:

InChI=1/C18H21N/c1-3-14-18(2,17-12-8-5-9-13-17)19-15-16-10-6-4-7-11-16/h3-13,19H,1,14-15H2,2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2182 kcal/mol

Physical Properties
Molecular Weight: 251.373 g/mol	logS: -3.91209	SlogP: 4.8456	Reactive groups: 0

Topological Properties
Globularity: 0.193571	Sterimol/B1: 2.0224	Sterimol/B2: 4.51018	Sterimol/B3: 5.3547
Sterimol/B4: 5.91939	Sterimol/L: 14.3106

Surface and Volume Properties
Accessible surface: 511	Positive charged surface: 294.018	Negative charged surface: 216.982	Volume: 281.125
Hydrophobic surface: 452.438	Hydrophilic surface: 58.562

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:

Parent related molecule:

MMs00230398
ASINEX-ZINC01187546