MMsINC Database Search


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MMsINC code: MMs01194567

Type: Ionized
Formula: C₂₄H₃₇N₄O₂+

SMILES:

O1CC[NH+](CC1)CCN(Cc1nccn1Cc1c(cc(cc1C)C)C)C(=O)C(C)C

InChI:

InChI=1/C24H36N4O2/c1-18(2)24(29)28(9-8-26-10-12-30-13-11-26)17-23-25-6-7-27(23)16-22-20(4)14-19(3)15-21(22)5/h6-7,14-15,18H,8-13,16-17H2,1-5H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9134 kcal/mol

Physical Properties
Molecular Weight: 413.586 g/mol	logS: -3.52061	SlogP: 2.28916	Reactive groups: 0

Topological Properties
Globularity: 0.108239	Sterimol/B1: 3.83217	Sterimol/B2: 4.00963	Sterimol/B3: 5.54743
Sterimol/B4: 7.55398	Sterimol/L: 19.6204

Surface and Volume Properties
Accessible surface: 728.93	Positive charged surface: 543.36	Negative charged surface: 185.57	Volume: 441.5
Hydrophobic surface: 614.767	Hydrophilic surface: 114.163

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:

MMs01194566
COMGENEX-ZINC06723824