MMsINC Database Search


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MMsINC code: MMs01008809

Type: Neutral
Formula: C₂₂H₂₅N₃O

SMILES:

O=C(NCCCC)c1cc(nc2c1cccc2)Nc1cc(cc(c1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0767 kcal/mol

Physical Properties
Molecular Weight: 347.462 g/mol	logS: -6.04317	SlogP: 5.12514	Reactive groups: 0

Topological Properties
Globularity: 0.0329555	Sterimol/B1: 3.40449	Sterimol/B2: 3.52653	Sterimol/B3: 3.97062
Sterimol/B4: 9.726	Sterimol/L: 18.3578

Surface and Volume Properties
Accessible surface: 656.742	Positive charged surface: 429.398	Negative charged surface: 221.854	Volume: 359.75
Hydrophobic surface: 562.145	Hydrophilic surface: 94.597

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.