MMsINC Database Search


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MMsINC code: MMs02107262

Type: Ionized
Formula: C₂₀H₂₆N₄O₂+2

SMILES:

O1c2cccnc2NC(=O)C1CC[NH+]1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C20H24N4O2/c25-20-18(26-17-7-4-9-21-19(17)22-20)8-10-23-11-13-24(14-12-23)15-16-5-2-1-3-6-16/h1-7,9,18H,8,10-15H2,(H,21,22,25)/p+2/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.309 kcal/mol

Physical Properties
Molecular Weight: 354.454 g/mol	logS: -2.70482	SlogP: -0.5788	Reactive groups: 0

Topological Properties
Globularity: 0.0641595	Sterimol/B1: 3.85001	Sterimol/B2: 3.86355	Sterimol/B3: 3.92237
Sterimol/B4: 5.8925	Sterimol/L: 19.0635

Surface and Volume Properties
Accessible surface: 633.556	Positive charged surface: 461.427	Negative charged surface: 172.128	Volume: 356.25
Hydrophobic surface: 488.363	Hydrophilic surface: 145.193

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02107261
KEYORGANICS-ZINC01402182