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MAYBRIDGE-ZINC04364927

MMsINC code: MMs02171384

Type: Ionized
Formula: C₂₄H₂₉N₄O₂+

SMILES:

O1CC[NH+](CC1)CCCn1c(cc(C(=O)Nc2ccncc2)c1C)-c1ccccc1

InChI:

InChI=1/C24H28N4O2/c1-19-22(24(29)26-21-8-10-25-11-9-21)18-23(20-6-3-2-4-7-20)28(19)13-5-12-27-14-16-30-17-15-27/h2-4,6-11,18H,5,12-17H2,1H3,(H,25,26,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4378 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 405.522 g/mol	logS: -3.50928	SlogP: 2.68242	Reactive groups: 0

Topological Properties
Globularity: 0.0710161	Sterimol/B1: 2.33801	Sterimol/B2: 3.26159	Sterimol/B3: 5.94887
Sterimol/B4: 9.79226	Sterimol/L: 19.684

Surface and Volume Properties
Accessible surface: 724.543	Positive charged surface: 532.875	Negative charged surface: 191.668	Volume: 417
Hydrophobic surface: 631.471	Hydrophilic surface: 93.072

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02171383
MAYBRIDGE-ZINC04364927