MMsINC Database Search


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MMsINC code: MMs01962195

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

O1CCN(CC1)c1ccc(NC(=O)c2cc3c([nH]c(C)c3C)cc2)cc1

InChI:

InChI=1/C21H23N3O2/c1-14-15(2)22-20-8-3-16(13-19(14)20)21(25)23-17-4-6-18(7-5-17)24-9-11-26-12-10-24/h3-8,13,22H,9-12H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.304 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -4.33752	SlogP: 3.87364	Reactive groups: 0

Topological Properties
Globularity: 0.0194644	Sterimol/B1: 2.0876	Sterimol/B2: 2.67415	Sterimol/B3: 3.79909
Sterimol/B4: 6.90453	Sterimol/L: 20.3685

Surface and Volume Properties
Accessible surface: 630.129	Positive charged surface: 424.499	Negative charged surface: 199.824	Volume: 344.625
Hydrophobic surface: 537.83	Hydrophilic surface: 92.299

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.