MMsINC Database Search


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

MMsINC code: MMs03727930

Type: Neutral
Formula: C₁₄H₂₁N

SMILES:

N1(CCC(CC1)C(C)c1ccccc1)C

InChI:

InChI=1/C14H21N/c1-12(13-6-4-3-5-7-13)14-8-10-15(2)11-9-14/h3-7,12,14H,8-11H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0663 kcal/mol

Physical Properties
Molecular Weight: 203.329 g/mol	logS: -2.77518	SlogP: 3.1319	Reactive groups: 0

Topological Properties
Globularity: 0.138949	Sterimol/B1: 2.12086	Sterimol/B2: 3.81106	Sterimol/B3: 3.84265
Sterimol/B4: 6.45531	Sterimol/L: 13.1761

Surface and Volume Properties
Accessible surface: 439.59	Positive charged surface: 337.458	Negative charged surface: 102.132	Volume: 232.375
Hydrophobic surface: 418.134	Hydrophilic surface: 21.456

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs03727931
PUBCHEM-ZINC06437443