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MMsINC code: MMs00378064

Type: Ionized
Formula: C₂₁H₂₇N₆O+

SMILES:

O(C)c1ccc(cc1)Cn1nnnc1C(N1CC[NH+](CC1)C)c1ccccc1

InChI:

InChI=1/C21H26N6O/c1-25-12-14-26(15-13-25)20(18-6-4-3-5-7-18)21-22-23-24-27(21)16-17-8-10-19(28-2)11-9-17/h3-11,20H,12-16H2,1-2H3/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.007 kcal/mol

Physical Properties
Molecular Weight: 379.488 g/mol	logS: -2.54126	SlogP: 1.0116	Reactive groups: 0

Topological Properties
Globularity: 0.28633	Sterimol/B1: 1.969	Sterimol/B2: 4.7303	Sterimol/B3: 5.3103
Sterimol/B4: 10.55	Sterimol/L: 15.569

Surface and Volume Properties
Accessible surface: 633.388	Positive charged surface: 449.462	Negative charged surface: 150.566	Volume: 383.25
Hydrophobic surface: 538.47	Hydrophilic surface: 94.918

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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:

MMs00378063
ASINEX-ZINC04847839