MMsINC Database Search


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MMsINC code: MMs02144726

Type: Neutral
Formula: C₁₀H₁₂N₂O

SMILES:

O=C1NCCCN1c1ccccc1

InChI:

InChI=1/C10H12N2O/c13-10-11-7-4-8-12(10)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.3058 kcal/mol

Physical Properties
Molecular Weight: 176.219 g/mol	logS: -1.67281	SlogP: 1.6063	Reactive groups: 0

Topological Properties
Globularity: 0.128119	Sterimol/B1: 3.10369	Sterimol/B2: 3.30891	Sterimol/B3: 3.39078
Sterimol/B4: 3.45489	Sterimol/L: 11.976

Surface and Volume Properties
Accessible surface: 375.377	Positive charged surface: 258.033	Negative charged surface: 117.344	Volume: 176.625
Hydrophobic surface: 310.028	Hydrophilic surface: 65.349

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.