MMsINC Database Search


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MMsINC code: MMs01064105

Type: Neutral
Formula: C₁₈H₁₉N₅O₂

SMILES:

O1c2cc(ccc2OC1)CNc1ncnc2n3CCCCCc3nc12

InChI:

InChI=1/C18H19N5O2/c1-2-4-15-22-16-17(20-10-21-18(16)23(15)7-3-1)19-9-12-5-6-13-14(8-12)25-11-24-13/h5-6,8,10H,1-4,7,9,11H2,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3262 kcal/mol

Physical Properties
Molecular Weight: 337.383 g/mol	logS: -3.81767	SlogP: 3.42627	Reactive groups: 0

Topological Properties
Globularity: 0.0506901	Sterimol/B1: 2.567	Sterimol/B2: 4.73542	Sterimol/B3: 5.02173
Sterimol/B4: 5.70448	Sterimol/L: 17.6464

Surface and Volume Properties
Accessible surface: 588.58	Positive charged surface: 450.472	Negative charged surface: 138.108	Volume: 313.375
Hydrophobic surface: 432.483	Hydrophilic surface: 156.097

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.