MMsINC Database Search


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MMsINC code: MMs01665604

Type: Neutral
Formula: C₂₂H₂₉N₃O₂

SMILES:

O=C(N(CC)CC)C(NCC(=O)Nc1ccc(cc1)C)Cc1ccccc1

InChI:

InChI=1/C22H29N3O2/c1-4-25(5-2)22(27)20(15-18-9-7-6-8-10-18)23-16-21(26)24-19-13-11-17(3)12-14-19/h6-14,20,23H,4-5,15-16H2,1-3H3,(H,24,26)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.973 kcal/mol

Physical Properties
Molecular Weight: 367.493 g/mol	logS: -4.3782	SlogP: 3.00279	Reactive groups: 0

Topological Properties
Globularity: 0.0878556	Sterimol/B1: 2.20615	Sterimol/B2: 4.16447	Sterimol/B3: 6.29506
Sterimol/B4: 8.76405	Sterimol/L: 17.5605

Surface and Volume Properties
Accessible surface: 683.127	Positive charged surface: 435.598	Negative charged surface: 247.529	Volume: 384.625
Hydrophobic surface: 574.346	Hydrophilic surface: 108.781

Pharmacophoric Properties
Hydrogen bond donors: 2	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.