MMsINC Database Search


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MMsINC code: MMs00429977

Type: Neutral
Formula: C₂₁H₂₆N₂O₂

SMILES:

O=C1N(C=C(C=C1NC(=O)CCC1CCCC1)C)Cc1ccccc1

InChI:

InChI=1/C21H26N2O2/c1-16-13-19(22-20(24)12-11-17-7-5-6-8-17)21(25)23(14-16)15-18-9-3-2-4-10-18/h2-4,9-10,13-14,17H,5-8,11-12,15H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6221 kcal/mol

Physical Properties
Molecular Weight: 338.451 g/mol	logS: -5.29051	SlogP: 4.1695	Reactive groups: 0

Topological Properties
Globularity: 0.0504082	Sterimol/B1: 2.12328	Sterimol/B2: 3.2876	Sterimol/B3: 3.96493
Sterimol/B4: 9.57329	Sterimol/L: 18.5594

Surface and Volume Properties
Accessible surface: 645.192	Positive charged surface: 441.604	Negative charged surface: 203.588	Volume: 351
Hydrophobic surface: 576.007	Hydrophilic surface: 69.185

Pharmacophoric Properties
Hydrogen bond donors: 1	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.