MMsINC Database Search


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MMsINC code: MMs02668359

Type: Neutral
Formula: C₁₀H₁₄N₂O

SMILES:

O=C(Nc1nccc(c1)C)CCC

InChI:

InChI=1/C10H14N2O/c1-3-4-10(13)12-9-7-8(2)5-6-11-9/h5-7H,3-4H2,1-2H3,(H,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.3835 kcal/mol

Physical Properties
Molecular Weight: 178.235 g/mol	logS: -1.83836	SlogP: 2.12862	Reactive groups: 0

Topological Properties
Globularity: 0.0187349	Sterimol/B1: 2.48603	Sterimol/B2: 2.51605	Sterimol/B3: 3.21014
Sterimol/B4: 4.68597	Sterimol/L: 14.4003

Surface and Volume Properties
Accessible surface: 414.078	Positive charged surface: 299.849	Negative charged surface: 114.229	Volume: 187.25
Hydrophobic surface: 330.465	Hydrophilic surface: 83.613

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

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Ions/Tautomers related molecules: no related molecules available.