MMsINC Database Search


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MMsINC code: MMs02965667

Type: Neutral
Formula: C₂₁H₁₉N₃O₃

SMILES:

O=C1N(CC(=O)N2CCC(=CC2)c2ccccc2)C(=O)Nc2c1cccc2

InChI:

InChI=1/C21H19N3O3/c25-19(23-12-10-16(11-13-23)15-6-2-1-3-7-15)14-24-20(26)17-8-4-5-9-18(17)22-21(24)27/h1-10H,11-14H2,(H,22,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8893 kcal/mol

Physical Properties
Molecular Weight: 361.401 g/mol	logS: -4.21256	SlogP: 2.9902	Reactive groups: 0

Topological Properties
Globularity: 0.0403216	Sterimol/B1: 3.09662	Sterimol/B2: 3.42721	Sterimol/B3: 4.13646
Sterimol/B4: 5.0531	Sterimol/L: 19.8199

Surface and Volume Properties
Accessible surface: 616.463	Positive charged surface: 375.136	Negative charged surface: 241.327	Volume: 339.125
Hydrophobic surface: 481.879	Hydrophilic surface: 134.584

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.