MMsINC Database Search


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MMsINC code: MMs01782413

Type: Neutral
Formula: C₂₀H₃₄N₂O₂

SMILES:

O(C(C)C)c1ccc(cc1)C(C(C)C)CC(=O)NCCCN(C)C

InChI:

InChI=1/C20H34N2O2/c1-15(2)19(14-20(23)21-12-7-13-22(5)6)17-8-10-18(11-9-17)24-16(3)4/h8-11,15-16,19H,7,12-14H2,1-6H3,(H,21,23)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.036 kcal/mol

Physical Properties
Molecular Weight: 334.504 g/mol	logS: -3.82452	SlogP: 3.6714	Reactive groups: 0

Topological Properties
Globularity: 0.0520794	Sterimol/B1: 3.13752	Sterimol/B2: 3.6854	Sterimol/B3: 4.55069
Sterimol/B4: 10.4194	Sterimol/L: 17.5549

Surface and Volume Properties
Accessible surface: 683.834	Positive charged surface: 540.743	Negative charged surface: 143.09	Volume: 369.875
Hydrophobic surface: 558.698	Hydrophilic surface: 125.136

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs01782414
IBS-ZINC02091722