MMsINC Database Search


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MMsINC code: MMs00962152

Type: Neutral
Formula: C₂₀H₂₄N₆O₂

SMILES:

O(CCn1c2ncccc2nc1CCc1nc2cccnc2n1CCOC)C

InChI:

InChI=1/C20H24N6O2/c1-27-13-11-25-17(23-15-5-3-9-21-19(15)25)7-8-18-24-16-6-4-10-22-20(16)26(18)12-14-28-2/h3-6,9-10H,7-8,11-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7643 kcal/mol

Physical Properties
Molecular Weight: 380.452 g/mol	logS: -3.78346	SlogP: 2.78674	Reactive groups: 0

Topological Properties
Globularity: 0.109665	Sterimol/B1: 2.41667	Sterimol/B2: 2.56181	Sterimol/B3: 5.37997
Sterimol/B4: 11.1242	Sterimol/L: 17.232

Surface and Volume Properties
Accessible surface: 688.083	Positive charged surface: 551.649	Negative charged surface: 136.434	Volume: 371.75
Hydrophobic surface: 608.752	Hydrophilic surface: 79.331

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.