MMsINC Database Search


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MMsINC code: MMs02217483

Type: Ionized
Formula: C₂₂H₂₅N₄O₂+

SMILES:

Oc1cc2c3c(n(c2cc1)C)c(c1c(c3)c(ncc1)C(=O)NCC[NH+](C)C)C

InChI:

InChI=1/C22H24N4O2/c1-13-15-7-8-23-20(22(28)24-9-10-25(2)3)17(15)12-18-16-11-14(27)5-6-19(16)26(4)21(13)18/h5-8,11-12,27H,9-10H2,1-4H3,(H,24,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5637 kcal/mol

Physical Properties
Molecular Weight: 377.468 g/mol	logS: -4.00628	SlogP: 2.12722	Reactive groups: 0

Topological Properties
Globularity: 0.0243325	Sterimol/B1: 3.02159	Sterimol/B2: 3.15747	Sterimol/B3: 3.6961
Sterimol/B4: 10.2075	Sterimol/L: 17.8033

Surface and Volume Properties
Accessible surface: 660.354	Positive charged surface: 482.317	Negative charged surface: 154.992	Volume: 376.375
Hydrophobic surface: 500.661	Hydrophilic surface: 159.693

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02217482
NCID-ZINC00598887