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IBS-ZINC02280500

MMsINC code: MMs01822814

Type: Ionized
Formula: C₂₄H₂₇N₄O₂+

SMILES:

O=C(N\C(=C/c1c2c(n(c1)C)cccc2)\C(=O)N1CC[NH+](CC1)C)c1ccccc1

InChI:

InChI=1/C24H26N4O2/c1-26-12-14-28(15-13-26)24(30)21(25-23(29)18-8-4-3-5-9-18)16-19-17-27(2)22-11-7-6-10-20(19)22/h3-11,16-17H,12-15H2,1-2H3,(H,25,29)/p+1/b21-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6472 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 403.506 g/mol	logS: -4.14311	SlogP: 1.6653	Reactive groups: 0

Topological Properties
Globularity: 0.135724	Sterimol/B1: 4.00079	Sterimol/B2: 4.84172	Sterimol/B3: 6.75579
Sterimol/B4: 6.96713	Sterimol/L: 15.8616

Surface and Volume Properties
Accessible surface: 688.509	Positive charged surface: 482.768	Negative charged surface: 201.405	Volume: 407.375
Hydrophobic surface: 591.399	Hydrophilic surface: 97.11

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs01822813
IBS-ZINC02280500