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MMsINC code: MMs00338255

Type: Ionized
Formula: C₂₁H₂₉N₆O₂+

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CCc1ccccc1)N1CC[NH+](CC1)CC)C

InChI:

InChI=1/C21H28N6O2/c1-4-25-12-14-26(15-13-25)20-22-18-17(19(28)24(3)21(29)23(18)2)27(20)11-10-16-8-6-5-7-9-16/h5-9H,4,10-15H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1855 kcal/mol

Physical Properties
Molecular Weight: 397.503 g/mol	logS: -3.3964	SlogP: 0.75877	Reactive groups: 0

Topological Properties
Globularity: 0.0703628	Sterimol/B1: 3.07628	Sterimol/B2: 3.7917	Sterimol/B3: 3.90187
Sterimol/B4: 9.43597	Sterimol/L: 16.4977

Surface and Volume Properties
Accessible surface: 660.476	Positive charged surface: 506.494	Negative charged surface: 153.982	Volume: 396.125
Hydrophobic surface: 524.853	Hydrophilic surface: 135.623

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

MMs00338254
ASINEX-ZINC04454235