MMsINC Database Search


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MMsINC code: MMs02039969

Type: Neutral
Formula: C₁₈H₂₂N₆O₂

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CCc1ccccc1)N1CCNCC1)C

InChI:

InChI=1/C18H22N6O2/c1-22-15-14(16(25)21-18(22)26)24(10-7-13-5-3-2-4-6-13)17(20-15)23-11-8-19-9-12-23/h2-6,19H,7-12H2,1H3,(H,21,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1963 kcal/mol

Physical Properties
Molecular Weight: 354.414 g/mol	logS: -3.06862	SlogP: 1.10137	Reactive groups: 0

Topological Properties
Globularity: 0.0827193	Sterimol/B1: 3.15236	Sterimol/B2: 4.09235	Sterimol/B3: 4.71097
Sterimol/B4: 8.2767	Sterimol/L: 15.7343

Surface and Volume Properties
Accessible surface: 590.207	Positive charged surface: 432.62	Negative charged surface: 157.588	Volume: 333.125
Hydrophobic surface: 424.745	Hydrophilic surface: 165.462

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02039970
IFLAB-ZINC04316577