MMsINC Database Search


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MMsINC code: MMs02137167

Type: Neutral
Formula: C₁₄H₂₀N₂O₂

SMILES:

O=C1NCCCCC1NCC(O)c1ccccc1

InChI:

InChI=1/C14H20N2O2/c17-13(11-6-2-1-3-7-11)10-16-12-8-4-5-9-15-14(12)18/h1-3,6-7,12-13,16-17H,4-5,8-10H2,(H,15,18)/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7902 kcal/mol

Physical Properties
Molecular Weight: 248.326 g/mol	logS: -1.84956	SlogP: 1.0738	Reactive groups: 0

Topological Properties
Globularity: 0.108343	Sterimol/B1: 3.42672	Sterimol/B2: 3.59266	Sterimol/B3: 4.04157
Sterimol/B4: 4.6581	Sterimol/L: 13.7481

Surface and Volume Properties
Accessible surface: 477.038	Positive charged surface: 312.422	Negative charged surface: 164.616	Volume: 250.375
Hydrophobic surface: 365.825	Hydrophilic surface: 111.213

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.