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MMsINC code: MMs01203885

Type: Ionized
Formula: C₂₂H₃₁N₄O₂+

SMILES:

O(C)c1ccc(-n2nc(C3CC3)c(C(=O)N3CC[NH+](CC3)CC)c2CC)cc1

InChI:

InChI=1/C22H30N4O2/c1-4-19-20(22(27)25-14-12-24(5-2)13-15-25)21(16-6-7-16)23-26(19)17-8-10-18(28-3)11-9-17/h8-11,16H,4-7,12-15H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3316 kcal/mol

Physical Properties
Molecular Weight: 383.516 g/mol	logS: -3.10891	SlogP: 1.68127	Reactive groups: 0

Topological Properties
Globularity: 0.0969559	Sterimol/B1: 2.54703	Sterimol/B2: 4.47248	Sterimol/B3: 4.79309
Sterimol/B4: 9.1914	Sterimol/L: 19.1671

Surface and Volume Properties
Accessible surface: 668.686	Positive charged surface: 491.362	Negative charged surface: 177.324	Volume: 398.625
Hydrophobic surface: 525.076	Hydrophilic surface: 143.61

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

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Parent related molecule:

MMs01203884
COMGENEX-ZINC06770898