MMsINC Database Search


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MMsINC code: MMs01717643

Type: Neutral
Formula: C₁₅H₂₀N₄O

SMILES:

O=C(N1CC(CC(C1)C)C)Cn1nnc2c1cccc2

InChI:

InChI=1/C15H20N4O/c1-11-7-12(2)9-18(8-11)15(20)10-19-14-6-4-3-5-13(14)16-17-19/h3-6,11-12H,7-10H2,1-2H3/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3981 kcal/mol

Physical Properties
Molecular Weight: 272.352 g/mol	logS: -2.27494	SlogP: 2.2022	Reactive groups: 0

Topological Properties
Globularity: 0.14661	Sterimol/B1: 2.60713	Sterimol/B2: 2.79513	Sterimol/B3: 5.63665
Sterimol/B4: 6.16857	Sterimol/L: 14.1924

Surface and Volume Properties
Accessible surface: 494.491	Positive charged surface: 311.868	Negative charged surface: 182.623	Volume: 273.5
Hydrophobic surface: 373.365	Hydrophilic surface: 121.126

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.