MMsINC Database Search


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MMsINC code: MMs00264426

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O(CCNC(=O)CCCc1c2c([nH]c1)cccc2)c1ccccc1

InChI:

InChI=1/C20H22N2O2/c23-20(21-13-14-24-17-8-2-1-3-9-17)12-6-7-16-15-22-19-11-5-4-10-18(16)19/h1-5,8-11,15,22H,6-7,12-14H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0189 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -3.81079	SlogP: 3.68577	Reactive groups: 0

Topological Properties
Globularity: 0.0352851	Sterimol/B1: 2.84338	Sterimol/B2: 3.96069	Sterimol/B3: 4.51349
Sterimol/B4: 5.27006	Sterimol/L: 20.5067

Surface and Volume Properties
Accessible surface: 643.304	Positive charged surface: 412.074	Negative charged surface: 226.442	Volume: 328.75
Hydrophobic surface: 546.632	Hydrophilic surface: 96.672

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

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.