MMsINC Database Search


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MMsINC code: MMs02614318

Type: Neutral
Formula: C₂₂H₂₂N₆O

SMILES:

O=C(NCCCn1ccnc1)c1ccc(nc1)-c1cn(nc1)-c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4041 kcal/mol

Physical Properties
Molecular Weight: 386.459 g/mol	logS: -3.79022	SlogP: 3.52572	Reactive groups: 0

Topological Properties
Globularity: 0.0106622	Sterimol/B1: 2.82428	Sterimol/B2: 3.53707	Sterimol/B3: 3.68017
Sterimol/B4: 8.63842	Sterimol/L: 22.1094

Surface and Volume Properties
Accessible surface: 714.802	Positive charged surface: 468.519	Negative charged surface: 246.283	Volume: 379.25
Hydrophobic surface: 589.073	Hydrophilic surface: 125.729

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.