MMsINC Database Search


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MMsINC code: MMs00875100

Type: Neutral
Formula: C₁₈H₂₆N₆O

SMILES:

O(CCCN1CNC(=NC1)Nc1nc(c2cc(ccc2n1)CC)C)C

InChI:

InChI=1/C18H26N6O/c1-4-14-6-7-16-15(10-14)13(2)21-18(22-16)23-17-19-11-24(12-20-17)8-5-9-25-3/h6-7,10H,4-5,8-9,11-12H2,1-3H3,(H2,19,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.74431 kcal/mol

Physical Properties
Molecular Weight: 342.447 g/mol	logS: -3.97891	SlogP: 2.12519	Reactive groups: 0

Topological Properties
Globularity: 0.0243704	Sterimol/B1: 2.19179	Sterimol/B2: 2.54328	Sterimol/B3: 4.02345
Sterimol/B4: 8.27848	Sterimol/L: 18.7281

Surface and Volume Properties
Accessible surface: 648.671	Positive charged surface: 514.013	Negative charged surface: 129.479	Volume: 343.5
Hydrophobic surface: 502.068	Hydrophilic surface: 146.603

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.