MMsINC Database Search


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MMsINC code: MMs00577060

Type: Neutral
Formula: C₁₃H₁₄N₂O₂

SMILES:

O=C1NCC(=O)N2CCCC12c1ccccc1

InChI:

InChI=1/C13H14N2O2/c16-11-9-14-12(17)13(7-4-8-15(11)13)10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,14,17)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7556 kcal/mol

Physical Properties
Molecular Weight: 230.267 g/mol	logS: -2.29881	SlogP: 0.9456	Reactive groups: 0

Topological Properties
Globularity: 0.42814	Sterimol/B1: 3.36803	Sterimol/B2: 4.60749	Sterimol/B3: 4.74638
Sterimol/B4: 5.04055	Sterimol/L: 10.5584

Surface and Volume Properties
Accessible surface: 414.232	Positive charged surface: 265.128	Negative charged surface: 149.103	Volume: 220
Hydrophobic surface: 304.99	Hydrophilic surface: 109.242

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.