MMsINC Database Search


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MMsINC code: MMs00847465

Type: Neutral
Formula: C₂₀H₂₆N₂O₂

SMILES:

O=C1Nc2c(cccc2)C(C1)CCC(=O)NCCC=1CCCCC=1

InChI:

InChI=1/C20H26N2O2/c23-19(21-13-12-15-6-2-1-3-7-15)11-10-16-14-20(24)22-18-9-5-4-8-17(16)18/h4-6,8-9,16H,1-3,7,10-14H2,(H,21,23)(H,22,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5981 kcal/mol

Physical Properties
Molecular Weight: 326.44 g/mol	logS: -3.75093	SlogP: 3.8993	Reactive groups: 0

Topological Properties
Globularity: 0.0565991	Sterimol/B1: 2.48082	Sterimol/B2: 3.38912	Sterimol/B3: 3.91123
Sterimol/B4: 7.27494	Sterimol/L: 19.1767

Surface and Volume Properties
Accessible surface: 625.002	Positive charged surface: 426.219	Negative charged surface: 198.784	Volume: 334.25
Hydrophobic surface: 496.659	Hydrophilic surface: 128.343

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.