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IBS-ZINC05137400

MMsINC code: MMs01923955

Type: Ionized
Formula: C₂₁H₃₄N₃O₂+

SMILES:

OC12C(CCCC1)C([NH+](CC2)CC(=O)N)c1ccc(N(CC)CC)cc1

InChI:

InChI=1/C21H33N3O2/c1-3-23(4-2)17-10-8-16(9-11-17)20-18-7-5-6-12-21(18,26)13-14-24(20)15-19(22)25/h8-11,18,20,26H,3-7,12-15H2,1-2H3,(H2,22,25)/p+1/t18-,20-,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8713 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 360.522 g/mol	logS: -3.5861	SlogP: 1.3646	Reactive groups: 0

Topological Properties
Globularity: 0.131016	Sterimol/B1: 2.44523	Sterimol/B2: 3.8283	Sterimol/B3: 5.96182
Sterimol/B4: 9.1323	Sterimol/L: 14.9023

Surface and Volume Properties
Accessible surface: 635.64	Positive charged surface: 500.725	Negative charged surface: 134.915	Volume: 382.25
Hydrophobic surface: 448.744	Hydrophilic surface: 186.896

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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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Parent related molecule:

MMs01923954
IBS-ZINC05137400