MMsINC Database Search


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MMsINC code: MMs01183828

Type: Neutral
Formula: C₁₉H₂₀N₄O

SMILES:

O=C(N(Cc1ccccc1)Cc1[nH]cnc1)CCc1cccnc1

InChI:

InChI=1/C19H20N4O/c24-19(9-8-16-7-4-10-20-11-16)23(14-18-12-21-15-22-18)13-17-5-2-1-3-6-17/h1-7,10-12,15H,8-9,13-14H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.601 kcal/mol

Physical Properties
Molecular Weight: 320.396 g/mol	logS: -2.40321	SlogP: 3.49907	Reactive groups: 0

Topological Properties
Globularity: 0.0892691	Sterimol/B1: 2.76256	Sterimol/B2: 2.89521	Sterimol/B3: 4.23398
Sterimol/B4: 9.69286	Sterimol/L: 15.3955

Surface and Volume Properties
Accessible surface: 583.331	Positive charged surface: 405.823	Negative charged surface: 177.507	Volume: 322.75
Hydrophobic surface: 490.315	Hydrophilic surface: 93.016

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.