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MMsINC code: MMs01190934

Type: Ionized
Formula: C₂₂H₂₇N₄O₂+

SMILES:

O1CC[NH+](CC1)CCNC(=O)c1n(c2c(c1)cc(N)cc2)Cc1ccccc1

InChI:

InChI=1/C22H26N4O2/c23-19-6-7-20-18(14-19)15-21(26(20)16-17-4-2-1-3-5-17)22(27)24-8-9-25-10-12-28-13-11-25/h1-7,14-15H,8-13,16,23H2,(H,24,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5261 kcal/mol

Physical Properties
Molecular Weight: 379.484 g/mol	logS: -3.5216	SlogP: 1.1831	Reactive groups: 0

Topological Properties
Globularity: 0.0619899	Sterimol/B1: 2.35359	Sterimol/B2: 2.66258	Sterimol/B3: 4.7114
Sterimol/B4: 8.90439	Sterimol/L: 18.3212

Surface and Volume Properties
Accessible surface: 653.975	Positive charged surface: 466.009	Negative charged surface: 182.422	Volume: 382.875
Hydrophobic surface: 511.361	Hydrophilic surface: 142.614

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01190933
COMGENEX-ZINC06710451