MMsINC Database Search


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MMsINC code: MMs03174716

Type: Neutral
Formula: C₂₁H₂₁N₅O

SMILES:

O=C1NC(=NN=C1c1ccc(cc1)C)NCCc1c2cc(ccc2[nH]c1)C

InChI:

InChI=1/C21H21N5O/c1-13-3-6-15(7-4-13)19-20(27)24-21(26-25-19)22-10-9-16-12-23-18-8-5-14(2)11-17(16)18/h3-8,11-12,23H,9-10H2,1-2H3,(H2,22,24,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7326 kcal/mol

Physical Properties
Molecular Weight: 359.433 g/mol	logS: -5.6083	SlogP: 2.80691	Reactive groups: 0

Topological Properties
Globularity: 0.0714568	Sterimol/B1: 3.22155	Sterimol/B2: 4.05024	Sterimol/B3: 4.71435
Sterimol/B4: 5.96736	Sterimol/L: 19.4457

Surface and Volume Properties
Accessible surface: 659.516	Positive charged surface: 404.058	Negative charged surface: 251.374	Volume: 352.125
Hydrophobic surface: 484.384	Hydrophilic surface: 175.132

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.