MMsINC Database Search


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MMsINC code: MMs01606271

Type: Neutral
Formula: C₂₂H₂₅N₃O₂

SMILES:

O(CCCC)c1ccc(cc1)C(=O)NC(C)c1ccc(-n2ccnc2)cc1

InChI:

InChI=1/C22H25N3O2/c1-3-4-15-27-21-11-7-19(8-12-21)22(26)24-17(2)18-5-9-20(10-6-18)25-14-13-23-16-25/h5-14,16-17H,3-4,15H2,1-2H3,(H,24,26)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0644 kcal/mol

Physical Properties
Molecular Weight: 363.461 g/mol	logS: -5.04279	SlogP: 4.6377	Reactive groups: 0

Topological Properties
Globularity: 0.0273225	Sterimol/B1: 3.16479	Sterimol/B2: 3.79326	Sterimol/B3: 4.13103
Sterimol/B4: 8.08152	Sterimol/L: 20.2174

Surface and Volume Properties
Accessible surface: 686.013	Positive charged surface: 437.104	Negative charged surface: 248.909	Volume: 371.5
Hydrophobic surface: 565.859	Hydrophilic surface: 120.154

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.