MMsINC Database Search


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MMsINC code: MMs01432061

Type: Ionized
Formula: C₂₄H₂₇N₂O₅+

SMILES:

O1CC[NH+](CC1)CCCN1C(=O)c2c(ccc(c2)C(OCc2ccc(cc2)C)=O)C1=O

InChI:

InChI=1/C24H26N2O5/c1-17-3-5-18(6-4-17)16-31-24(29)19-7-8-20-21(15-19)23(28)26(22(20)27)10-2-9-25-11-13-30-14-12-25/h3-8,15H,2,9-14,16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5262 kcal/mol

Physical Properties
Molecular Weight: 423.489 g/mol	logS: -4.92503	SlogP: 1.51962	Reactive groups: 0

Topological Properties
Globularity: 0.0291107	Sterimol/B1: 2.67713	Sterimol/B2: 3.80553	Sterimol/B3: 4.129
Sterimol/B4: 7.28051	Sterimol/L: 23.4035

Surface and Volume Properties
Accessible surface: 750.153	Positive charged surface: 509.81	Negative charged surface: 240.343	Volume: 409.375
Hydrophobic surface: 591.728	Hydrophilic surface: 158.425

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01432060
ENAMINE-ZINC03421209