MMsINC Database Search


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MMsINC code: MMs00095732

Type: Neutral
Formula: C₁₇H₂₂N₂O₂

SMILES:

O1CCCC1CNC(=O)CCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H22N2O2/c20-17(19-12-14-6-4-10-21-14)9-3-5-13-11-18-16-8-2-1-7-15(13)16/h1-2,7-8,11,14,18H,3-6,9-10,12H2,(H,19,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4743 kcal/mol

Physical Properties
Molecular Weight: 286.375 g/mol	logS: -2.66109	SlogP: 2.78577	Reactive groups: 0

Topological Properties
Globularity: 0.0383427	Sterimol/B1: 2.48993	Sterimol/B2: 2.95134	Sterimol/B3: 3.61764
Sterimol/B4: 6.73476	Sterimol/L: 18.5212

Surface and Volume Properties
Accessible surface: 580.249	Positive charged surface: 410.407	Negative charged surface: 165.123	Volume: 293.125
Hydrophobic surface: 476.775	Hydrophilic surface: 103.474

Pharmacophoric Properties
Hydrogen bond donors: 2	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.