MMsINC Database Search


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MMsINC code: MMs00853178

Type: Neutral
Formula: C₂₂H₂₅N₃O

SMILES:

O=C(NC(CC)C)c1cc(nc2c1cccc2)Nc1cc(cc(c1)C)C

InChI:

InChI=1/C22H25N3O/c1-5-16(4)23-22(26)19-13-21(25-20-9-7-6-8-18(19)20)24-17-11-14(2)10-15(3)12-17/h6-13,16H,5H2,1-4H3,(H,23,26)(H,24,25)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9492 kcal/mol

Physical Properties
Molecular Weight: 347.462 g/mol	logS: -5.85516	SlogP: 5.12354	Reactive groups: 0

Topological Properties
Globularity: 0.0598062	Sterimol/B1: 2.17839	Sterimol/B2: 3.05305	Sterimol/B3: 5.31242
Sterimol/B4: 9.3197	Sterimol/L: 16.4405

Surface and Volume Properties
Accessible surface: 651.496	Positive charged surface: 408.467	Negative charged surface: 237.622	Volume: 358.625
Hydrophobic surface: 547.768	Hydrophilic surface: 103.728

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.