MMsINC Database Search


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

MMsINC code: MMs03835566

Type: Neutral
Formula: C₁₄H₂₁NO

SMILES:

O=C(N)Cc1ccc(cc1)CCCCCC

InChI:

InChI=1/C14H21NO/c1-2-3-4-5-6-12-7-9-13(10-8-12)11-14(15)16/h7-10H,2-6,11H2,1H3,(H2,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.7771 kcal/mol

Physical Properties
Molecular Weight: 219.328 g/mol	logS: -4.74849	SlogP: 2.83714	Reactive groups: 0

Topological Properties
Globularity: 0.0482603	Sterimol/B1: 2.12926	Sterimol/B2: 3.59858	Sterimol/B3: 3.66094
Sterimol/B4: 4.34681	Sterimol/L: 18.014

Surface and Volume Properties
Accessible surface: 503.142	Positive charged surface: 364.668	Negative charged surface: 138.473	Volume: 244.375
Hydrophobic surface: 375.44	Hydrophilic surface: 127.702

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

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.