MMsINC Database Search


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MMsINC code: MMs00309698

Type: Ionized
Formula: C₂₁H₂₇N₆O₂+

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CC(C)=C)N1CC[NH+](CC1)Cc1ccccc1)C

InChI:

InChI=1/C21H26N6O2/c1-15(2)13-27-17-18(24(3)21(29)23-19(17)28)22-20(27)26-11-9-25(10-12-26)14-16-7-5-4-6-8-16/h4-8H,1,9-14H2,2-3H3,(H,23,28,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3175 kcal/mol

Physical Properties
Molecular Weight: 395.487 g/mol	logS: -3.62689	SlogP: 1.1967	Reactive groups: 0

Topological Properties
Globularity: 0.0904525	Sterimol/B1: 2.41947	Sterimol/B2: 3.02377	Sterimol/B3: 4.70702
Sterimol/B4: 8.07759	Sterimol/L: 18.3901

Surface and Volume Properties
Accessible surface: 650.973	Positive charged surface: 460.116	Negative charged surface: 190.857	Volume: 387.5
Hydrophobic surface: 462.936	Hydrophilic surface: 188.037

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00309697
ASINEX-ZINC04135552