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MMsINC code: MMs02553264

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5879 kcal/mol

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

Topological Properties
Globularity: 0.0429824	Sterimol/B1: 2.87148	Sterimol/B2: 3.31394	Sterimol/B3: 3.54503
Sterimol/B4: 4.05885	Sterimol/L: 13.2403

Surface and Volume Properties
Accessible surface: 412.584	Positive charged surface: 282.744	Negative charged surface: 129.84	Volume: 194.125
Hydrophobic surface: 347.137	Hydrophilic surface: 65.447

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

MMs02553265
OAKWOOD-ZINC04313167