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MMsINC code: MMs01194364

Type: Ionized
Formula: C₂₂H₃₃N₄O₂+

SMILES:

O1CC[NH+](CC1)CCN(Cc1nccn1Cc1cc(ccc1C)C)C(=O)CC

InChI:

InChI=1/C22H32N4O2/c1-4-22(27)26(10-9-24-11-13-28-14-12-24)17-21-23-7-8-25(21)16-20-15-18(2)5-6-19(20)3/h5-8,15H,4,9-14,16-17H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2953 kcal/mol

Physical Properties
Molecular Weight: 385.532 g/mol	logS: -2.84492	SlogP: 1.73474	Reactive groups: 0

Topological Properties
Globularity: 0.237855	Sterimol/B1: 2.17491	Sterimol/B2: 3.64353	Sterimol/B3: 6.79386
Sterimol/B4: 10.4185	Sterimol/L: 16.2162

Surface and Volume Properties
Accessible surface: 698.705	Positive charged surface: 535.652	Negative charged surface: 163.053	Volume: 408
Hydrophobic surface: 592.243	Hydrophilic surface: 106.462

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs01194363
COMGENEX-ZINC06723632