MMsINC Database Search


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MMsINC code: MMs00331432

Type: Ionized
Formula: C₂₀H₂₇N₆O₂+

SMILES:

O=C1NC(=O)N(c2nc(n(c12)Cc1cc(ccc1C)C)N1CC[NH+](CC1)C)C

InChI:

InChI=1/C20H26N6O2/c1-13-5-6-14(2)15(11-13)12-26-16-17(24(4)20(28)22-18(16)27)21-19(26)25-9-7-23(3)8-10-25/h5-6,11H,7-10,12H2,1-4H3,(H,22,27,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1101 kcal/mol

Physical Properties
Molecular Weight: 383.476 g/mol	logS: -4.06155	SlogP: 0.44894	Reactive groups: 0

Topological Properties
Globularity: 0.327768	Sterimol/B1: 2.09318	Sterimol/B2: 4.06593	Sterimol/B3: 7.73
Sterimol/B4: 8.83805	Sterimol/L: 14.4302

Surface and Volume Properties
Accessible surface: 640.162	Positive charged surface: 496.926	Negative charged surface: 143.236	Volume: 374.125
Hydrophobic surface: 456.264	Hydrophilic surface: 183.898

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:

MMs00331431
ASINEX-ZINC04386766