MMsINC Database Search


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MMsINC code: MMs02111429

Type: Ionized
Formula: C₂₂H₂₃N₆O+

SMILES:

O(C)c1ccc(cc1)-c1nc(nc(N2CC[NH+](CC2)C)c1C#N)-c1ncccc1

InChI:

InChI=1/C22H22N6O/c1-27-11-13-28(14-12-27)22-18(15-23)20(16-6-8-17(29-2)9-7-16)25-21(26-22)19-5-3-4-10-24-19/h3-10H,11-14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.447 kcal/mol

Physical Properties
Molecular Weight: 387.467 g/mol	logS: -4.74156	SlogP: 1.42058	Reactive groups: 0

Topological Properties
Globularity: 0.062029	Sterimol/B1: 2.639	Sterimol/B2: 2.69009	Sterimol/B3: 4.23886
Sterimol/B4: 11.7302	Sterimol/L: 17.4676

Surface and Volume Properties
Accessible surface: 679.188	Positive charged surface: 514.221	Negative charged surface: 163.845	Volume: 385.375
Hydrophobic surface: 534.624	Hydrophilic surface: 144.564

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

MMs02111428
KEYORGANICS-ZINC03041126