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MMsINC code: MMs03184515

Type: Ionized
Formula: C₂₂H₃₃N₄O₂+

SMILES:

O1CC[NH+](CC1)CCCN(Cc1n(ccc1)C)C(=O)Nc1cccc(C)c1C

InChI:

InChI=1/C22H32N4O2/c1-18-7-4-9-21(19(18)2)23-22(27)26(17-20-8-5-10-24(20)3)12-6-11-25-13-15-28-16-14-25/h4-5,7-10H,6,11-17H2,1-3H3,(H,23,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0454 kcal/mol

Physical Properties
Molecular Weight: 385.532 g/mol	logS: -2.58139	SlogP: 2.60684	Reactive groups: 0

Topological Properties
Globularity: 0.106007	Sterimol/B1: 2.20394	Sterimol/B2: 3.13335	Sterimol/B3: 5.65525
Sterimol/B4: 10.1534	Sterimol/L: 18.0534

Surface and Volume Properties
Accessible surface: 706.431	Positive charged surface: 517.872	Negative charged surface: 188.559	Volume: 406.875
Hydrophobic surface: 614.672	Hydrophilic surface: 91.759

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs03184514
PUBCHEM-ZINC04926212