MMsINC Database Search


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

MMsINC code: MMs00534031

Type: Neutral
Formula: C₁₄H₂₁NO₂

SMILES:

O(CCNC(=O)C)c1cc(ccc1C(C)C)C

InChI:

InChI=1/C14H21NO2/c1-10(2)13-6-5-11(3)9-14(13)17-8-7-15-12(4)16/h5-6,9-10H,7-8H2,1-4H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5534 kcal/mol

Physical Properties
Molecular Weight: 235.327 g/mol	logS: -3.28002	SlogP: 2.63332	Reactive groups: 0

Topological Properties
Globularity: 0.115597	Sterimol/B1: 2.21745	Sterimol/B2: 2.85597	Sterimol/B3: 4.30402
Sterimol/B4: 8.35234	Sterimol/L: 13.6611

Surface and Volume Properties
Accessible surface: 514.589	Positive charged surface: 350.467	Negative charged surface: 164.122	Volume: 252.75
Hydrophobic surface: 423.126	Hydrophilic surface: 91.463

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.