MMsINC Database Search


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MMsINC code: MMs02243670

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6547 kcal/mol

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

Topological Properties
Globularity: 0.0923529	Sterimol/B1: 2.64505	Sterimol/B2: 3.455	Sterimol/B3: 3.81019
Sterimol/B4: 3.92885	Sterimol/L: 12.1695

Surface and Volume Properties
Accessible surface: 400.566	Positive charged surface: 254.519	Negative charged surface: 146.047	Volume: 185.875
Hydrophobic surface: 247.305	Hydrophilic surface: 153.261

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

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Ions/Tautomers related molecules

MMs02243671
NCID-ZINC01588011