MMsINC Database Search


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MMsINC code: MMs02212028

Type: Neutral
Formula: C₂₀H₂₃N₃O₂

SMILES:

O=C(Nc1ccc(cc1)C)CCC(=O)N\N=C(/CC)\c1ccccc1

InChI:

InChI=1/C20H23N3O2/c1-3-18(16-7-5-4-6-8-16)22-23-20(25)14-13-19(24)21-17-11-9-15(2)10-12-17/h4-12H,3,13-14H2,1-2H3,(H,21,24)(H,23,25)/b22-18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.137 kcal/mol

Physical Properties
Molecular Weight: 337.423 g/mol	logS: -4.51237	SlogP: 3.64422	Reactive groups: 0

Topological Properties
Globularity: 0.0217288	Sterimol/B1: 2.05344	Sterimol/B2: 2.39934	Sterimol/B3: 4.04748
Sterimol/B4: 7.92049	Sterimol/L: 19.6666

Surface and Volume Properties
Accessible surface: 660.389	Positive charged surface: 408.327	Negative charged surface: 252.062	Volume: 344.75
Hydrophobic surface: 538.536	Hydrophilic surface: 121.853

Pharmacophoric Properties
Hydrogen bond donors: 2	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.