MMsINC Database Search


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MMsINC code: MMs00983834

Type: Neutral
Formula: C₁₇H₂₀N₄O₂

SMILES:

O1N=C(CC1C(=O)Nc1ccc(cc1)C)c1cnn(CC)c1C

InChI:

InChI=1/C17H20N4O2/c1-4-21-12(3)14(10-18-21)15-9-16(23-20-15)17(22)19-13-7-5-11(2)6-8-13/h5-8,10,16H,4,9H2,1-3H3,(H,19,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.354 kcal/mol

Physical Properties
Molecular Weight: 312.373 g/mol	logS: -3.3891	SlogP: 2.91794	Reactive groups: 0

Topological Properties
Globularity: 0.0984175	Sterimol/B1: 2.10679	Sterimol/B2: 3.64451	Sterimol/B3: 4.20727
Sterimol/B4: 8.16587	Sterimol/L: 16.5518

Surface and Volume Properties
Accessible surface: 581.164	Positive charged surface: 373.163	Negative charged surface: 208.001	Volume: 308.5
Hydrophobic surface: 461.531	Hydrophilic surface: 119.633

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.