MMsINC Database Search


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MMsINC code: MMs00100919

Type: Neutral
Formula: C₁₈H₁₇N₃O₃

SMILES:

O=C1N(CCCC(=O)Nc2nccc(c2)C)C(=O)c2c1cccc2

InChI:

InChI=1/C18H17N3O3/c1-12-8-9-19-15(11-12)20-16(22)7-4-10-21-17(23)13-5-2-3-6-14(13)18(21)24/h2-3,5-6,8-9,11H,4,7,10H2,1H3,(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3195 kcal/mol

Physical Properties
Molecular Weight: 323.352 g/mol	logS: -3.54189	SlogP: 2.40492	Reactive groups: 0

Topological Properties
Globularity: 0.038195	Sterimol/B1: 3.89616	Sterimol/B2: 3.89871	Sterimol/B3: 4.08574
Sterimol/B4: 4.71715	Sterimol/L: 19.453

Surface and Volume Properties
Accessible surface: 588.545	Positive charged surface: 372.406	Negative charged surface: 216.139	Volume: 305.5
Hydrophobic surface: 453.361	Hydrophilic surface: 135.184

Pharmacophoric Properties
Hydrogen bond donors: 1	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.