MMsINC Database Search


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MMsINC code: MMs00117264

Type: Ionized
Formula: C₂₀H₃₂N₂O₂+2

SMILES:

O(C)c1c(cccc1OC)C[NH+]1CC[NH+](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/p+2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.534 kcal/mol

Physical Properties
Molecular Weight: 332.488 g/mol	logS: -2.36509	SlogP: 0.6099	Reactive groups: 0

Topological Properties
Globularity: 0.0721899	Sterimol/B1: 2.57632	Sterimol/B2: 2.87727	Sterimol/B3: 5.02781
Sterimol/B4: 7.02857	Sterimol/L: 18.3577

Surface and Volume Properties
Accessible surface: 630.124	Positive charged surface: 530.173	Negative charged surface: 99.9517	Volume: 359.375
Hydrophobic surface: 562.779	Hydrophilic surface: 67.345

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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

search links for this molecule:

Parent related molecule:

MMs00117263
ASINEX-ZINC00316686