MMsINC Database Search


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MMsINC code: MMs00117263

Type: Neutral
Formula: C₂₀H₃₀N₂O₂

SMILES:

O(C)c1c(cccc1OC)CN1CCN(CC1)CC1CCC=CC1

InChI:

InChI=1/C20H30N2O2/c1-23-19-10-6-9-18(20(19)24-2)16-22-13-11-21(12-14-22)15-17-7-4-3-5-8-17/h3-4,6,9-10,17H,5,7-8,11-16H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.501 kcal/mol

Physical Properties
Molecular Weight: 330.472 g/mol	logS: -2.41387	SlogP: 3.4441	Reactive groups: 0

Topological Properties
Globularity: 0.0698363	Sterimol/B1: 2.5965	Sterimol/B2: 3.32152	Sterimol/B3: 4.9778
Sterimol/B4: 5.70184	Sterimol/L: 18.5238

Surface and Volume Properties
Accessible surface: 603.717	Positive charged surface: 498.703	Negative charged surface: 105.014	Volume: 351.75
Hydrophobic surface: 551.107	Hydrophilic surface: 52.61

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

MMs00117264
ASINEX-ZINC00316686