MMsINC Database Search


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MMsINC code: MMs01005921

Type: Neutral
Formula: C₁₈H₂₀N₄O

SMILES:

O=C(NC(C)C)CCc1nc2cccnc2n1-c1ccccc1

InChI:

InChI=1/C18H20N4O/c1-13(2)20-17(23)11-10-16-21-15-9-6-12-19-18(15)22(16)14-7-4-3-5-8-14/h3-9,12-13H,10-11H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4425 kcal/mol

Physical Properties
Molecular Weight: 308.385 g/mol	logS: -4.07713	SlogP: 2.87767	Reactive groups: 0

Topological Properties
Globularity: 0.0880201	Sterimol/B1: 3.34024	Sterimol/B2: 4.00692	Sterimol/B3: 4.00852
Sterimol/B4: 8.12632	Sterimol/L: 16.1047

Surface and Volume Properties
Accessible surface: 588.724	Positive charged surface: 393.633	Negative charged surface: 195.091	Volume: 311.25
Hydrophobic surface: 473.506	Hydrophilic surface: 115.218

Pharmacophoric Properties
Hydrogen bond donors: 1	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.