MMsINC Database Search


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MMsINC code: MMs01742839

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O1c2c(ccc(N(CC)CC)c2)C(C)=C(c2ccc(N)cc2)C1=O

InChI:

InChI=1/C20H22N2O2/c1-4-22(5-2)16-10-11-17-13(3)19(20(23)24-18(17)12-16)14-6-8-15(21)9-7-14/h6-12H,4-5,21H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.079 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -5.1816	SlogP: 3.9647	Reactive groups: 0

Topological Properties
Globularity: 0.04561	Sterimol/B1: 2.43336	Sterimol/B2: 2.44706	Sterimol/B3: 4.47534
Sterimol/B4: 6.3914	Sterimol/L: 17.3011

Surface and Volume Properties
Accessible surface: 585.429	Positive charged surface: 373.504	Negative charged surface: 211.925	Volume: 325.5
Hydrophobic surface: 407.616	Hydrophilic surface: 177.813

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.