MMsINC Database Search


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MMsINC code: MMs01221002

Type: Neutral
Formula: C₂₁H₂₅N₃O₃

SMILES:

O1N=C(CC1CN(Cc1ccccc1)C(=O)NCC)c1ccccc1OC

InChI:

InChI=1/C21H25N3O3/c1-3-22-21(25)24(14-16-9-5-4-6-10-16)15-17-13-19(23-27-17)18-11-7-8-12-20(18)26-2/h4-12,17H,3,13-15H2,1-2H3,(H,22,25)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.934 kcal/mol

Physical Properties
Molecular Weight: 367.449 g/mol	logS: -4.00139	SlogP: 3.6863	Reactive groups: 0

Topological Properties
Globularity: 0.0966154	Sterimol/B1: 2.36654	Sterimol/B2: 4.19643	Sterimol/B3: 4.30557
Sterimol/B4: 10.266	Sterimol/L: 17.5251

Surface and Volume Properties
Accessible surface: 662.66	Positive charged surface: 451.52	Negative charged surface: 211.14	Volume: 366.25
Hydrophobic surface: 573.498	Hydrophilic surface: 89.162

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.