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CHEMDIV-ZINC06920028

MMsINC code: MMs01063079

Type: Ionized
Formula: C₁₉H₂₉N₄O₂+

SMILES:

O=C1Nc2cc(ccc2N(C1)C)C(=O)NCCC[NH+]1CCCCC1C

InChI:

InChI=1/C19H28N4O2/c1-14-6-3-4-10-23(14)11-5-9-20-19(25)15-7-8-17-16(12-15)21-18(24)13-22(17)2/h7-8,12,14H,3-6,9-11,13H2,1-2H3,(H,20,25)(H,21,24)/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7043 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 345.467 g/mol	logS: -2.96598	SlogP: 0.6521	Reactive groups: 0

Topological Properties
Globularity: 0.0602818	Sterimol/B1: 2.02527	Sterimol/B2: 3.43346	Sterimol/B3: 4.74944
Sterimol/B4: 6.40112	Sterimol/L: 19.1164

Surface and Volume Properties
Accessible surface: 641.957	Positive charged surface: 499.415	Negative charged surface: 142.542	Volume: 355
Hydrophobic surface: 488.535	Hydrophilic surface: 153.422

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs01063078
CHEMDIV-ZINC06920028