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MMsINC code: MMs01170466

Type: Neutral
Formula: C₂₂H₃₀N₅O₃+

SMILES:

O(CCN(C(=O)c1nccnc1)CCC(=O)N1CC[NH+](CC1)Cc1ccccc1)C

InChI:

InChI=1/C22H29N5O3/c1-30-16-15-27(22(29)20-17-23-8-9-24-20)10-7-21(28)26-13-11-25(12-14-26)18-19-5-3-2-4-6-19/h2-6,8-9,17H,7,10-16,18H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.024 kcal/mol

Physical Properties
Molecular Weight: 412.514 g/mol	logS: -0.94304	SlogP: 0.149	Reactive groups: 0

Topological Properties
Globularity: 0.0946612	Sterimol/B1: 2.51375	Sterimol/B2: 3.85962	Sterimol/B3: 5.18185
Sterimol/B4: 10.4005	Sterimol/L: 18.7201

Surface and Volume Properties
Accessible surface: 733.697	Positive charged surface: 584.122	Negative charged surface: 149.575	Volume: 414.375
Hydrophobic surface: 630.557	Hydrophilic surface: 103.14

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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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Ions/Tautomers related molecules

MMs01170467
COMGENEX-ZINC04927963