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IBS-ZINC05343159

MMsINC code: MMs01940492

Type: Ionized
Formula: C₂₅H₃₀N₃O₃+

SMILES:

O1CC[NH+](CC1)CCCN\C=C\1/c2c(cccc2)C(=O)N(c2ccccc2CC)C/1=O

InChI:

InChI=1/C25H29N3O3/c1-2-19-8-3-6-11-23(19)28-24(29)21-10-5-4-9-20(21)22(25(28)30)18-26-12-7-13-27-14-16-31-17-15-27/h3-6,8-11,18,26H,2,7,12-17H2,1H3/p+1/b22-18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.421 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 420.533 g/mol	logS: -4.85013	SlogP: 1.67167	Reactive groups: 0

Topological Properties
Globularity: 0.0791316	Sterimol/B1: 2.41961	Sterimol/B2: 5.23161	Sterimol/B3: 6.92852
Sterimol/B4: 9.08855	Sterimol/L: 18.0714

Surface and Volume Properties
Accessible surface: 737.956	Positive charged surface: 511.806	Negative charged surface: 226.15	Volume: 424
Hydrophobic surface: 629.715	Hydrophilic surface: 108.241

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:

MMs01940490
IBS-ZINC05343159