MMsINC Database Search


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MMsINC code: MMs02229013

Type: Ionized
Formula: C₂₀H₂₀N₄O₂+2

SMILES:

O(c1ccc(cc1)C(=[NH2+])N)c1ccc(Oc2ccc(cc2)C(=[NH2+])N)cc1

InChI:

InChI=1/C20H18N4O2/c21-19(22)13-1-5-15(6-2-13)25-17-9-11-18(12-10-17)26-16-7-3-14(4-8-16)20(23)24/h1-12H,(H3,21,22)(H3,23,24)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1012 kcal/mol

Physical Properties
Molecular Weight: 348.406 g/mol	logS: -5.80728	SlogP: 0.2	Reactive groups: 0

Topological Properties
Globularity: 0.0621738	Sterimol/B1: 2.71815	Sterimol/B2: 3.92543	Sterimol/B3: 4.74009
Sterimol/B4: 6.70153	Sterimol/L: 20.1239

Surface and Volume Properties
Accessible surface: 649.16	Positive charged surface: 441.392	Negative charged surface: 207.768	Volume: 338.875
Hydrophobic surface: 401.664	Hydrophilic surface: 247.496

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 4
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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Parent related molecule:

MMs02229012
NCID-ZINC01568062