MMsINC Database Search


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MMsINC code: MMs01194562

Type: Neutral
Formula: C₂₂H₃₂N₄O

SMILES:

O=C(N(Cc1nccn1Cc1cc(ccc1)C)C1CCCCC1)NCCC

InChI:

InChI=1/C22H32N4O/c1-3-12-24-22(27)26(20-10-5-4-6-11-20)17-21-23-13-14-25(21)16-19-9-7-8-18(2)15-19/h7-9,13-15,20H,3-6,10-12,16-17H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0602 kcal/mol

Physical Properties
Molecular Weight: 368.525 g/mol	logS: -3.83823	SlogP: 5.02692	Reactive groups: 0

Topological Properties
Globularity: 0.230088	Sterimol/B1: 2.5436	Sterimol/B2: 4.15636	Sterimol/B3: 5.78122
Sterimol/B4: 10.2568	Sterimol/L: 15.6722

Surface and Volume Properties
Accessible surface: 671.323	Positive charged surface: 492.474	Negative charged surface: 178.849	Volume: 387.375
Hydrophobic surface: 603.096	Hydrophilic surface: 68.227

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.