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IBS-ZINC04718773

MMsINC code: MMs01889348

Type: Ionized
Formula: C₂₅H₂₇N₄O₂+

SMILES:

O=C(N1CC[NH+](CC1)CC(=O)Nc1c2CCCc2nc2c1cccc2)c1ccccc1

InChI:

InChI=1/C25H26N4O2/c30-23(17-28-13-15-29(16-14-28)25(31)18-7-2-1-3-8-18)27-24-19-9-4-5-11-21(19)26-22-12-6-10-20(22)24/h1-5,7-9,11H,6,10,12-17H2,(H,26,27,30)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.082 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 415.517 g/mol	logS: -4.60592	SlogP: 1.70284	Reactive groups: 0

Topological Properties
Globularity: 0.0878718	Sterimol/B1: 2.77924	Sterimol/B2: 4.66045	Sterimol/B3: 6.47174
Sterimol/B4: 7.14208	Sterimol/L: 18.5904

Surface and Volume Properties
Accessible surface: 723.761	Positive charged surface: 491.441	Negative charged surface: 226.756	Volume: 412.375
Hydrophobic surface: 629.7	Hydrophilic surface: 94.061

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:

MMs01889347
IBS-ZINC04718773