MMsINC Database Search


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MMsINC code: MMs03510961

Type: Neutral
Formula: C₂₂H₂₅N₃

SMILES:

n1cc(ccc1C)CCN(CCc1ccc(nc1)C)c1ccccc1

InChI:

InChI=1/C22H25N3/c1-18-8-10-20(16-23-18)12-14-25(22-6-4-3-5-7-22)15-13-21-11-9-19(2)24-17-21/h3-11,16-17H,12-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0248 kcal/mol

Physical Properties
Molecular Weight: 331.463 g/mol	logS: -3.08153	SlogP: 4.38518	Reactive groups: 0

Topological Properties
Globularity: 0.0303889	Sterimol/B1: 2.61736	Sterimol/B2: 2.74915	Sterimol/B3: 3.49863
Sterimol/B4: 10.4544	Sterimol/L: 17.9086

Surface and Volume Properties
Accessible surface: 644.93	Positive charged surface: 416.885	Negative charged surface: 228.045	Volume: 357.5
Hydrophobic surface: 610.043	Hydrophilic surface: 34.887

Pharmacophoric Properties
Hydrogen bond donors: 0	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.