MMsINC Database Search


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MMsINC code: MMs01213226

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

O(C)c1cc(ccc1)-c1nn(c(c1)C(=O)NC(C)C)-c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.647 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -5.41174	SlogP: 3.99452	Reactive groups: 0

Topological Properties
Globularity: 0.0474042	Sterimol/B1: 2.11476	Sterimol/B2: 2.41954	Sterimol/B3: 4.46016
Sterimol/B4: 11.681	Sterimol/L: 16.78

Surface and Volume Properties
Accessible surface: 655.233	Positive charged surface: 421.512	Negative charged surface: 233.721	Volume: 354.125
Hydrophobic surface: 561.513	Hydrophilic surface: 93.72

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.