MMsINC Database Search


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MMsINC code: MMs00964386

Type: Neutral
Formula: C₂₂H₂₅N₃O

SMILES:

O=C(NCCCC)c1cc(nc2c1cccc2)Nc1ccc(cc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7465 kcal/mol

Physical Properties
Molecular Weight: 347.462 g/mol	logS: -6.08447	SlogP: 5.07067	Reactive groups: 0

Topological Properties
Globularity: 0.020914	Sterimol/B1: 2.00179	Sterimol/B2: 3.19406	Sterimol/B3: 3.36613
Sterimol/B4: 10.1225	Sterimol/L: 20.2796

Surface and Volume Properties
Accessible surface: 667.758	Positive charged surface: 437.409	Negative charged surface: 225.163	Volume: 361
Hydrophobic surface: 549.543	Hydrophilic surface: 118.215

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

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Ions/Tautomers related molecules: no related molecules available.