MMsINC Database Search


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MMsINC code: MMs03804684

Type: Neutral
Formula: C₁₀H₁₄N₂O

SMILES:

O=C(N)C(N)CCc1ccccc1

InChI:

InChI=1/C10H14N2O/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H2,12,13)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4363 kcal/mol

Physical Properties
Molecular Weight: 178.235 g/mol	logS: -1.5916	SlogP: 0.43177	Reactive groups: 0

Topological Properties
Globularity: 0.0994776	Sterimol/B1: 2.63255	Sterimol/B2: 3.42641	Sterimol/B3: 3.82657
Sterimol/B4: 4.05927	Sterimol/L: 12.157

Surface and Volume Properties
Accessible surface: 396.916	Positive charged surface: 246.588	Negative charged surface: 150.328	Volume: 184.875
Hydrophobic surface: 244.611	Hydrophilic surface: 152.305

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs03804685
PUBCHEM-ZINC06575005