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PUBCHEM-ZINC03094604

MMsINC code: MMs02992650

Type: Ionized
Formula: C₂₃H₃₅N₅O+2

SMILES:

Oc1c(cc(Nc2[nH]c3c(n2)cccc3)cc1C[NH+](CC)CC)C[NH+](CC)CC

InChI:

InChI=1/C23H33N5O/c1-5-27(6-2)15-17-13-19(14-18(22(17)29)16-28(7-3)8-4)24-23-25-20-11-9-10-12-21(20)26-23/h9-14,29H,5-8,15-16H2,1-4H3,(H2,24,25,26)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4995 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 397.567 g/mol	logS: -4.66765	SlogP: 2.3943	Reactive groups: 0

Topological Properties
Globularity: 0.0854506	Sterimol/B1: 2.45924	Sterimol/B2: 4.92406	Sterimol/B3: 6.26787
Sterimol/B4: 7.4148	Sterimol/L: 18.0491

Surface and Volume Properties
Accessible surface: 708.616	Positive charged surface: 518.258	Negative charged surface: 190.358	Volume: 423.25
Hydrophobic surface: 525.203	Hydrophilic surface: 183.413

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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:

MMs02992649
PUBCHEM-ZINC03094604