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ASINEX-ZINC05043339

MMsINC code: MMs00439651

Type: Ionized
Formula: C₁₈H₂₆N₅O₂+

SMILES:

O=C1N=C(NC(C1)C(=O)Nc1ccc(cc1)CC)N1CC[NH+](CC1)C

InChI:

InChI=1/C18H25N5O2/c1-3-13-4-6-14(7-5-13)19-17(25)15-12-16(24)21-18(20-15)23-10-8-22(2)9-11-23/h4-7,15H,3,8-12H2,1-2H3,(H,19,25)(H,20,21,24)/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9983 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 344.439 g/mol	logS: -3.01909	SlogP: -0.73773	Reactive groups: 0

Topological Properties
Globularity: 0.0317537	Sterimol/B1: 2.75168	Sterimol/B2: 3.39295	Sterimol/B3: 4.15875
Sterimol/B4: 6.50822	Sterimol/L: 20.6861

Surface and Volume Properties
Accessible surface: 640.532	Positive charged surface: 478.633	Negative charged surface: 161.899	Volume: 344.125
Hydrophobic surface: 450.369	Hydrophilic surface: 190.163

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs00439650
ASINEX-ZINC05043339