MMsINC Database Search


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MMsINC code: MMs02553266

Type: Neutral
Formula: C₁₁H₁₄N₂O

SMILES:

O=C(Nc1ccccc1)C1NCCC1

InChI:

InChI=1/C11H14N2O/c14-11(10-7-4-8-12-10)13-9-5-2-1-3-6-9/h1-3,5-6,10,12H,4,7-8H2,(H,13,14)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9609 kcal/mol

Physical Properties
Molecular Weight: 190.246 g/mol	logS: -1.90629	SlogP: 1.3771	Reactive groups: 0

Topological Properties
Globularity: 0.0562426	Sterimol/B1: 2.95914	Sterimol/B2: 3.55091	Sterimol/B3: 3.64955
Sterimol/B4: 4.07698	Sterimol/L: 13.0783

Surface and Volume Properties
Accessible surface: 412.015	Positive charged surface: 280.214	Negative charged surface: 131.801	Volume: 192.5
Hydrophobic surface: 350.094	Hydrophilic surface: 61.921

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

MMs02553267
OAKWOOD-ZINC04313168