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MMsINC code: MMs01688337

Type: Neutral
Formula: C₂₁H₂₅N₃O₂

SMILES:

O=C(N)c1ccc(NC(=O)CN2CCC(CC2)Cc2ccccc2)cc1

InChI:

InChI=1/C21H25N3O2/c22-21(26)18-6-8-19(9-7-18)23-20(25)15-24-12-10-17(11-13-24)14-16-4-2-1-3-5-16/h1-9,17H,10-15H2,(H2,22,26)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9436 kcal/mol

Physical Properties
Molecular Weight: 351.45 g/mol	logS: -4.50851	SlogP: 2.67867	Reactive groups: 0

Topological Properties
Globularity: 0.0593244	Sterimol/B1: 2.74204	Sterimol/B2: 2.77955	Sterimol/B3: 4.77609
Sterimol/B4: 7.99183	Sterimol/L: 18.9358

Surface and Volume Properties
Accessible surface: 635.473	Positive charged surface: 428.582	Negative charged surface: 206.891	Volume: 352.25
Hydrophobic surface: 494.453	Hydrophilic surface: 141.02

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

MMs01688338
ENAMINE-ZINC06638205