MMsINC Database Search


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MMsINC code: MMs00708170

Type: Neutral
Formula: C₁₅H₂₀N₂O₃

SMILES:

O=C1N(c2ccccc2C)C(=O)CC1N(CCO)CC

InChI:

InChI=1/C15H20N2O3/c1-3-16(8-9-18)13-10-14(19)17(15(13)20)12-7-5-4-6-11(12)2/h4-7,13,18H,3,8-10H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7307 kcal/mol

Physical Properties
Molecular Weight: 276.336 g/mol	logS: -2.08208	SlogP: 0.94112	Reactive groups: 0

Topological Properties
Globularity: 0.0984884	Sterimol/B1: 2.44907	Sterimol/B2: 2.78884	Sterimol/B3: 5.05182
Sterimol/B4: 6.35425	Sterimol/L: 13.8208

Surface and Volume Properties
Accessible surface: 503.473	Positive charged surface: 315.848	Negative charged surface: 187.625	Volume: 272.75
Hydrophobic surface: 371.92	Hydrophilic surface: 131.553

Pharmacophoric Properties
Hydrogen bond donors: 1	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.