MMsINC Database Search


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MMsINC code: MMs03401395

Type: Ionized
Formula: C₂₁H₂₆N₄O+2

SMILES:

Oc1c2ncccc2ccc1C([NH+]1CC[NH+](CC1)CC)c1ncccc1

InChI:

InChI=1/C21H24N4O/c1-2-24-12-14-25(15-13-24)20(18-7-3-4-10-22-18)17-9-8-16-6-5-11-23-19(16)21(17)26/h3-11,20,26H,2,12-15H2,1H3/p+2/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.123 kcal/mol

Physical Properties
Molecular Weight: 350.466 g/mol	logS: -2.47076	SlogP: 0.3236	Reactive groups: 0

Topological Properties
Globularity: 0.148398	Sterimol/B1: 3.01863	Sterimol/B2: 3.88566	Sterimol/B3: 3.94507
Sterimol/B4: 10.5867	Sterimol/L: 15.0645

Surface and Volume Properties
Accessible surface: 617.138	Positive charged surface: 471.389	Negative charged surface: 140.537	Volume: 359.75
Hydrophobic surface: 519.7	Hydrophilic surface: 97.438

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

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Parent related molecule:

MMs03401394
PUBCHEM-ZINC05823058