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IBS-ZINC05157549

MMsINC code: MMs01925560

Type: Ionized
Formula: C₂₄H₂₉N₄O₃+

SMILES:

O(C(=O)c1[nH]c2c(ccc(c2)C)c1NC(=O)CN1CC[NH+](CC1)Cc1ccccc1)C

InChI:

InChI=1/C24H28N4O3/c1-17-8-9-19-20(14-17)25-23(24(30)31-2)22(19)26-21(29)16-28-12-10-27(11-13-28)15-18-6-4-3-5-7-18/h3-9,14,25H,10-13,15-16H2,1-2H3,(H,26,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4378 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 421.521 g/mol	logS: -4.57357	SlogP: 1.86852	Reactive groups: 0

Topological Properties
Globularity: 0.173888	Sterimol/B1: 2.20595	Sterimol/B2: 5.30609	Sterimol/B3: 5.95712
Sterimol/B4: 10.8848	Sterimol/L: 17.3544

Surface and Volume Properties
Accessible surface: 749.673	Positive charged surface: 528.051	Negative charged surface: 215.846	Volume: 420
Hydrophobic surface: 637.69	Hydrophilic surface: 111.983

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:

MMs01925559
IBS-ZINC05157549