MMsINC Database Search


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MMsINC code: MMs02609294

Type: Neutral
Formula: C₂₂H₂₅N₃O₂

SMILES:

O=C1N(C)C(=O)N(Cc2cc(cc(c2)C)C)C(NCCc2ccccc2)=C1

InChI:

InChI=1/C22H25N3O2/c1-16-11-17(2)13-19(12-16)15-25-20(14-21(26)24(3)22(25)27)23-10-9-18-7-5-4-6-8-18/h4-8,11-14,23H,9-10,15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6759 kcal/mol

Physical Properties
Molecular Weight: 363.461 g/mol	logS: -4.86788	SlogP: 3.63751	Reactive groups: 0

Topological Properties
Globularity: 0.138751	Sterimol/B1: 2.40841	Sterimol/B2: 2.41482	Sterimol/B3: 5.84119
Sterimol/B4: 10.4934	Sterimol/L: 16.4359

Surface and Volume Properties
Accessible surface: 660.822	Positive charged surface: 418.171	Negative charged surface: 242.65	Volume: 367.625
Hydrophobic surface: 573.028	Hydrophilic surface: 87.794

Pharmacophoric Properties
Hydrogen bond donors: 1	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.