MMsINC Database Search


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MMsINC code: MMs00435857

Type: Neutral
Formula: C₁₉H₂₃N₃O₂

SMILES:

O=C(NCCCNC(=O)c1cccnc1)c1ccc(cc1)C(C)C

InChI:

InChI=1/C19H23N3O2/c1-14(2)15-6-8-16(9-7-15)18(23)21-11-4-12-22-19(24)17-5-3-10-20-13-17/h3,5-10,13-14H,4,11-12H2,1-2H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2179 kcal/mol

Physical Properties
Molecular Weight: 325.412 g/mol	logS: -3.91947	SlogP: 2.7549	Reactive groups: 0

Topological Properties
Globularity: 0.0157352	Sterimol/B1: 2.37459	Sterimol/B2: 3.04021	Sterimol/B3: 4.87394
Sterimol/B4: 6.36136	Sterimol/L: 20.9122

Surface and Volume Properties
Accessible surface: 640.162	Positive charged surface: 434.46	Negative charged surface: 205.703	Volume: 330.75
Hydrophobic surface: 495.601	Hydrophilic surface: 144.561

Pharmacophoric Properties
Hydrogen bond donors: 2	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.