MMsINC Database Search


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

MMsINC code: MMs02865604

Type: Neutral
Formula: C₁₀H₁₃NO

SMILES:

O=CN(C(C)c1ccccc1)C

InChI:

InChI=1/C10H13NO/c1-9(11(2)8-12)10-6-4-3-5-7-10/h3-9H,1-2H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2303 kcal/mol

Physical Properties
Molecular Weight: 163.22 g/mol	logS: -1.64851	SlogP: 1.9313	Reactive groups: 0

Topological Properties
Globularity: 0.157431	Sterimol/B1: 2.16225	Sterimol/B2: 3.17456	Sterimol/B3: 3.67697
Sterimol/B4: 6.26534	Sterimol/L: 10.8096

Surface and Volume Properties
Accessible surface: 362.329	Positive charged surface: 233.46	Negative charged surface: 128.869	Volume: 174.375
Hydrophobic surface: 294.909	Hydrophilic surface: 67.42

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: no related molecules available.