MMsINC Database Search


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MMsINC code: MMs00918929

Type: Neutral
Formula: C₁₉H₂₁N₃O₃

SMILES:

O=C1N(CCNC(=O)NCc2ccccc2)C(=O)C2C1C1CC2C=C1

InChI:

InChI=1/C19H21N3O3/c23-17-15-13-6-7-14(10-13)16(15)18(24)22(17)9-8-20-19(25)21-11-12-4-2-1-3-5-12/h1-7,13-16H,8-11H2,(H2,20,21,25)/t13-,14+,15-,16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4957 kcal/mol

Physical Properties
Molecular Weight: 339.395 g/mol	logS: -2.3196	SlogP: 1.5593	Reactive groups: 1

Topological Properties
Globularity: 0.0448509	Sterimol/B1: 2.8262	Sterimol/B2: 3.94324	Sterimol/B3: 4.0453
Sterimol/B4: 4.87953	Sterimol/L: 19.6341

Surface and Volume Properties
Accessible surface: 609.353	Positive charged surface: 401.658	Negative charged surface: 207.696	Volume: 323.75
Hydrophobic surface: 453.311	Hydrophilic surface: 156.042

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.