MMsINC Database Search


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MMsINC code: MMs00764753

Type: Ionized
Formula: C₂₄H₂₉N₄O₃+

SMILES:

O1CC[NH+](CC1)CCNC(=O)CCN1N=C(c2c(cccc2)C1=O)c1ccc(cc1)C

InChI:

InChI=1/C24H28N4O3/c1-18-6-8-19(9-7-18)23-20-4-2-3-5-21(20)24(30)28(26-23)12-10-22(29)25-11-13-27-14-16-31-17-15-27/h2-9H,10-17H2,1H3,(H,25,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.494 kcal/mol

Physical Properties
Molecular Weight: 421.521 g/mol	logS: -4.54675	SlogP: 0.62462	Reactive groups: 0

Topological Properties
Globularity: 0.0396905	Sterimol/B1: 2.19268	Sterimol/B2: 3.5145	Sterimol/B3: 4.07827
Sterimol/B4: 10.9974	Sterimol/L: 21.1686

Surface and Volume Properties
Accessible surface: 758.922	Positive charged surface: 548.719	Negative charged surface: 210.203	Volume: 422.5
Hydrophobic surface: 630.832	Hydrophilic surface: 128.09

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs00764752
CHEMBRIDGE-ZINC04178270