MMsINC Database Search


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MMsINC code: MMs03023558

Type: Neutral
Formula: C₁₇H₁₉N₃O₃

SMILES:

O=C1c2c(N(C=C1C(O)=O)C1CC1)cc(N1CCNCC1)cc2

InChI:

InChI=1/C17H19N3O3/c21-16-13-4-3-12(19-7-5-18-6-8-19)9-15(13)20(11-1-2-11)10-14(16)17(22)23/h3-4,9-11,18H,1-2,5-8H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.081 kcal/mol

Physical Properties
Molecular Weight: 313.357 g/mol	logS: -2.43961	SlogP: 1.2298	Reactive groups: 1

Topological Properties
Globularity: 0.03932	Sterimol/B1: 3.03188	Sterimol/B2: 3.10026	Sterimol/B3: 3.38994
Sterimol/B4: 7.46275	Sterimol/L: 15.3059

Surface and Volume Properties
Accessible surface: 536.365	Positive charged surface: 373.731	Negative charged surface: 162.634	Volume: 292
Hydrophobic surface: 323.385	Hydrophilic surface: 212.98

Pharmacophoric Properties
Hydrogen bond donors: 3	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.