MMsINC Database Search


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MMsINC code: MMs02468453

Type: Neutral
Formula: C₁₁H₁₅NO

SMILES:

OC1Cc2c(N(C1)CC)cccc2

InChI:

InChI=1/C11H15NO/c1-2-12-8-10(13)7-9-5-3-4-6-11(9)12/h3-6,10,13H,2,7-8H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8655 kcal/mol

Physical Properties
Molecular Weight: 177.247 g/mol	logS: -1.62083	SlogP: 1.42987	Reactive groups: 0

Topological Properties
Globularity: 0.118105	Sterimol/B1: 3.07668	Sterimol/B2: 3.23806	Sterimol/B3: 3.80981
Sterimol/B4: 5.60895	Sterimol/L: 10.9337

Surface and Volume Properties
Accessible surface: 380.312	Positive charged surface: 263.85	Negative charged surface: 116.462	Volume: 186.625
Hydrophobic surface: 301.984	Hydrophilic surface: 78.328

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

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Ions/Tautomers related molecules: no related molecules available.