MMsINC Database Search


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MMsINC code: MMs03149413

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

O(CC(=O)N\N=C\c1c2c(n(C)c1C)cccc2)c1cccc(C)c1C

InChI:

InChI=1/C21H23N3O2/c1-14-8-7-11-20(15(14)2)26-13-21(25)23-22-12-18-16(3)24(4)19-10-6-5-9-17(18)19/h5-12H,13H2,1-4H3,(H,23,25)/b22-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.832 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -4.74666	SlogP: 3.99186	Reactive groups: 0

Topological Properties
Globularity: 0.00549681	Sterimol/B1: 2.51285	Sterimol/B2: 2.52142	Sterimol/B3: 4.62547
Sterimol/B4: 5.88433	Sterimol/L: 19.9207

Surface and Volume Properties
Accessible surface: 657.173	Positive charged surface: 411.55	Negative charged surface: 239.979	Volume: 355.125
Hydrophobic surface: 571.199	Hydrophilic surface: 85.974

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.