MMsINC Database Search


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MMsINC code: MMs00013894

Type: Neutral
Formula: C₁₀H₁₄N₂O₂

SMILES:

OC(=O)C(N)CNCc1ccccc1

InChI:

InChI=1/C10H14N2O2/c11-9(10(13)14)7-12-6-8-4-2-1-3-5-8/h1-5,9,12H,6-7,11H2,(H,13,14)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7276 kcal/mol

Physical Properties
Molecular Weight: 194.234 g/mol	logS: -0.81258	SlogP: 0.4545	Reactive groups: 0

Topological Properties
Globularity: 0.0713978	Sterimol/B1: 2.67135	Sterimol/B2: 3.46302	Sterimol/B3: 3.82641
Sterimol/B4: 3.86053	Sterimol/L: 14.0163

Surface and Volume Properties
Accessible surface: 421.947	Positive charged surface: 263.951	Negative charged surface: 157.996	Volume: 193.25
Hydrophobic surface: 264.952	Hydrophilic surface: 156.995

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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: no related molecules available.