MMsINC Database Search


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MMsINC code: MMs00048541

Type: Neutral
Formula: C₁₁H₁₄N₂O

SMILES:

O=C(N1CCNCC1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1806 kcal/mol

Physical Properties
Molecular Weight: 190.246 g/mol	logS: -1.3408	SlogP: 0.732	Reactive groups: 0

Topological Properties
Globularity: 0.122383	Sterimol/B1: 3.18154	Sterimol/B2: 3.36021	Sterimol/B3: 3.45405
Sterimol/B4: 4.43396	Sterimol/L: 12.1439

Surface and Volume Properties
Accessible surface: 392.244	Positive charged surface: 276.641	Negative charged surface: 115.603	Volume: 192.625
Hydrophobic surface: 330.188	Hydrophilic surface: 62.056

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs00048542
APOLLO-ZINC00235748