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ASINEX-ZINC04892900

MMsINC code: MMs00396585

Type: Ionized
Formula: C₁₉H₂₆N₅O₃+

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CC[NH+](C(C(O)c1ccccc1)C)C)C

InChI:

InChI=1/C19H25N5O3/c1-13(16(25)14-8-6-5-7-9-14)21(2)10-11-24-12-20-17-15(24)18(26)23(4)19(27)22(17)3/h5-9,12-13,16,25H,10-11H2,1-4H3/p+1/t13-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.71 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 372.449 g/mol	logS: -2.4544	SlogP: 0.5236	Reactive groups: 0

Topological Properties
Globularity: 0.0536458	Sterimol/B1: 2.16645	Sterimol/B2: 3.38045	Sterimol/B3: 5.10299
Sterimol/B4: 6.38684	Sterimol/L: 18.6014

Surface and Volume Properties
Accessible surface: 637.702	Positive charged surface: 487.585	Negative charged surface: 150.117	Volume: 365.25
Hydrophobic surface: 491.594	Hydrophilic surface: 146.108

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs00396584
ASINEX-ZINC04892900