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CHEMDIV-ZINC06809322

MMsINC code: MMs01036847

Type: Ionized
Formula: C₂₄H₃₅N₅O+2

SMILES:

O=C1N(C=Nc2c1[nH]c1c2cc(cc1)C)CCC[NH+]1CC[NH+](CC1)C1CCCCC1

InChI:

InChI=1/C24H33N5O/c1-18-8-9-21-20(16-18)22-23(26-21)24(30)29(17-25-22)11-5-10-27-12-14-28(15-13-27)19-6-3-2-4-7-19/h8-9,16-17,19,26H,2-7,10-15H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6189 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 409.578 g/mol	logS: -4.46723	SlogP: 1.09812	Reactive groups: 0

Topological Properties
Globularity: 0.051174	Sterimol/B1: 2.49926	Sterimol/B2: 2.71982	Sterimol/B3: 5.68487
Sterimol/B4: 6.81172	Sterimol/L: 22.1178

Surface and Volume Properties
Accessible surface: 732.018	Positive charged surface: 563.165	Negative charged surface: 163.631	Volume: 425.625
Hydrophobic surface: 595.047	Hydrophilic surface: 136.971

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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:

MMs01036846
CHEMDIV-ZINC06809322