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IBS-ZINC02290610

MMsINC code: MMs01824918

Type: Ionized
Formula: C₂₅H₂₉N₆O₂+

SMILES:

O1CC[NH+](CC1)CCn1c2nc3c(nc2c(C(=O)NCCc2ccccc2)c1N)cccc3

InChI:

InChI=1/C25H28N6O2/c26-23-21(25(32)27-11-10-18-6-2-1-3-7-18)22-24(29-20-9-5-4-8-19(20)28-22)31(23)13-12-30-14-16-33-17-15-30/h1-9H,10-17,26H2,(H,27,32)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.552 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 445.547 g/mol	logS: -4.71903	SlogP: 1.32067	Reactive groups: 0

Topological Properties
Globularity: 0.0408457	Sterimol/B1: 3.31115	Sterimol/B2: 3.44194	Sterimol/B3: 4.07033
Sterimol/B4: 9.39892	Sterimol/L: 21.2012

Surface and Volume Properties
Accessible surface: 760.161	Positive charged surface: 536.143	Negative charged surface: 224.018	Volume: 436.75
Hydrophobic surface: 620.305	Hydrophilic surface: 139.856

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01824917
IBS-ZINC02290610