MMsINC Database Search


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MMsINC code: MMs00849251

Type: Neutral
Formula: C₁₄H₁₆N₂O₂

SMILES:

OC(=O)C1N(CCC1)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C14H16N2O2/c17-14(18)13-6-3-7-16(13)9-10-8-15-12-5-2-1-4-11(10)12/h1-2,4-5,8,13,15H,3,6-7,9H2,(H,17,18)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4079 kcal/mol

Physical Properties
Molecular Weight: 244.294 g/mol	logS: -2.09445	SlogP: 2.4833	Reactive groups: 0

Topological Properties
Globularity: 0.0678872	Sterimol/B1: 2.74519	Sterimol/B2: 2.80368	Sterimol/B3: 3.59339
Sterimol/B4: 6.38576	Sterimol/L: 13.4969

Surface and Volume Properties
Accessible surface: 456	Positive charged surface: 288.9	Negative charged surface: 164.304	Volume: 237.875
Hydrophobic surface: 314.968	Hydrophilic surface: 141.032

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.