MMsINC Database Search


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MMsINC code: MMs03161149

Type: Neutral
Formula: C₁₉H₂₃N₃O₂

SMILES:

O=C(NC(C(C)C)C(=O)Nc1ccncc1)c1ccc(cc1)CC

InChI:

InChI=1/C19H23N3O2/c1-4-14-5-7-15(8-6-14)18(23)22-17(13(2)3)19(24)21-16-9-11-20-12-10-16/h5-13,17H,4H2,1-3H3,(H,22,23)(H,20,21,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9392 kcal/mol

Physical Properties
Molecular Weight: 325.412 g/mol	logS: -3.98919	SlogP: 3.03707	Reactive groups: 0

Topological Properties
Globularity: 0.0601076	Sterimol/B1: 2.76925	Sterimol/B2: 3.45744	Sterimol/B3: 4.53343
Sterimol/B4: 7.89004	Sterimol/L: 18.4703

Surface and Volume Properties
Accessible surface: 615.788	Positive charged surface: 415.082	Negative charged surface: 200.705	Volume: 329.75
Hydrophobic surface: 485.488	Hydrophilic surface: 130.3

Pharmacophoric Properties
Hydrogen bond donors: 2	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.