MMsINC Database Search


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MMsINC code: MMs02757640

Type: Neutral
Formula: C₁₁H₁₅NO

SMILES:

O=C(Nc1ccc(cc1)CC)CC

InChI:

InChI=1/C11H15NO/c1-3-9-5-7-10(8-6-9)12-11(13)4-2/h5-8H,3-4H2,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9193 kcal/mol

Physical Properties
Molecular Weight: 177.247 g/mol	logS: -2.78524	SlogP: 2.59747	Reactive groups: 0

Topological Properties
Globularity: 0.0394047	Sterimol/B1: 2.18259	Sterimol/B2: 3.20034	Sterimol/B3: 3.503
Sterimol/B4: 4.4698	Sterimol/L: 14.5653

Surface and Volume Properties
Accessible surface: 415.439	Positive charged surface: 279.669	Negative charged surface: 135.77	Volume: 191.625
Hydrophobic surface: 327.724	Hydrophilic surface: 87.715

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

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Ions/Tautomers related molecules: no related molecules available.