MMsINC Database Search


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MMsINC code: MMs01460703

Type: Neutral
Formula: C₁₇H₂₀N₄O

SMILES:

O=C(N\N=C\c1ccc(N(Cc2ccccc2)CC)cc1)N

InChI:

InChI=1/C17H20N4O/c1-2-21(13-15-6-4-3-5-7-15)16-10-8-14(9-11-16)12-19-20-17(18)22/h3-12H,2,13H2,1H3,(H3,18,20,22)/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.155 kcal/mol

Physical Properties
Molecular Weight: 296.374 g/mol	logS: -3.73998	SlogP: 2.9817	Reactive groups: 0

Topological Properties
Globularity: 0.0665459	Sterimol/B1: 2.23922	Sterimol/B2: 2.82171	Sterimol/B3: 3.85225
Sterimol/B4: 9.01174	Sterimol/L: 16.5543

Surface and Volume Properties
Accessible surface: 558.11	Positive charged surface: 350.873	Negative charged surface: 207.237	Volume: 300.625
Hydrophobic surface: 360.471	Hydrophilic surface: 197.639

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