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CHEMDIV-ZINC05182702

MMsINC code: MMs00994259

Type: Ionized
Formula: C₂₂H₃₃N₃O₃+2

SMILES:

o1c2c(c(C(=O)NC3CCCC3)c1C)c(C[NH+]1CC[NH+](CC1)CC)c(O)cc2

InChI:

InChI=1/C22H31N3O3/c1-3-24-10-12-25(13-11-24)14-17-18(26)8-9-19-21(17)20(15(2)28-19)22(27)23-16-6-4-5-7-16/h8-9,16,26H,3-7,10-14H2,1-2H3,(H,23,27)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1319 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 387.524 g/mol	logS: -4.08031	SlogP: 0.68892	Reactive groups: 0

Topological Properties
Globularity: 0.184496	Sterimol/B1: 2.91302	Sterimol/B2: 3.15868	Sterimol/B3: 5.44511
Sterimol/B4: 9.57874	Sterimol/L: 15.1458

Surface and Volume Properties
Accessible surface: 650.826	Positive charged surface: 498.894	Negative charged surface: 148.859	Volume: 395.625
Hydrophobic surface: 537.572	Hydrophilic surface: 113.254

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

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:

MMs00994258
CHEMDIV-ZINC05182702