MMsINC Database Search


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MMsINC code: MMs01148965

Type: Neutral
Formula: C₁₇H₁₉N₃O₂

SMILES:

O=C1NC(=NC2=C1CN(CC2)C(=O)C)Cc1ccc(cc1)C

InChI:

InChI=1/C17H19N3O2/c1-11-3-5-13(6-4-11)9-16-18-15-7-8-20(12(2)21)10-14(15)17(22)19-16/h3-6H,7-10H2,1-2H3,(H,18,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3033 kcal/mol

Physical Properties
Molecular Weight: 297.358 g/mol	logS: -3.38298	SlogP: 1.57209	Reactive groups: 0

Topological Properties
Globularity: 0.077909	Sterimol/B1: 2.4915	Sterimol/B2: 3.6058	Sterimol/B3: 3.68738
Sterimol/B4: 7.0833	Sterimol/L: 16.0907

Surface and Volume Properties
Accessible surface: 547.741	Positive charged surface: 367.399	Negative charged surface: 180.342	Volume: 290
Hydrophobic surface: 430.81	Hydrophilic surface: 116.931

Pharmacophoric Properties
Hydrogen bond donors: 1	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.