MMsINC Database Search


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MMsINC code: MMs02060697

Type: Neutral
Formula: C₁₉H₂₁N₃O₂

SMILES:

O(C)c1ccc(N(C(=O)Nc2ccc(cc2)C)C2=NCCC2)cc1

InChI:

InChI=1/C19H21N3O2/c1-14-5-7-15(8-6-14)21-19(23)22(18-4-3-13-20-18)16-9-11-17(24-2)12-10-16/h5-12H,3-4,13H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.313 kcal/mol

Physical Properties
Molecular Weight: 323.396 g/mol	logS: -4.38497	SlogP: 4.23442	Reactive groups: 0

Topological Properties
Globularity: 0.0463892	Sterimol/B1: 2.56754	Sterimol/B2: 2.93098	Sterimol/B3: 3.68212
Sterimol/B4: 8.35025	Sterimol/L: 17.5039

Surface and Volume Properties
Accessible surface: 590.361	Positive charged surface: 406.785	Negative charged surface: 183.576	Volume: 320
Hydrophobic surface: 546.606	Hydrophilic surface: 43.755

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.