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MMsINC code: MMs01826442

Type: Neutral
Formula: C₂₅H₂₈N₄O₃

SMILES:

O1c2cc(ccc2OC1)CN1CCN(CC1)CC(=O)N1CCc2[nH]c3c(c2C1)cccc3

InChI:

InChI=1/C25H28N4O3/c30-25(29-8-7-22-20(15-29)19-3-1-2-4-21(19)26-22)16-28-11-9-27(10-12-28)14-18-5-6-23-24(13-18)32-17-31-23/h1-6,13,26H,7-12,14-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.252 kcal/mol

Physical Properties
Molecular Weight: 432.524 g/mol	logS: -3.71933	SlogP: 3.13187	Reactive groups: 0

Topological Properties
Globularity: 0.0430434	Sterimol/B1: 2.52037	Sterimol/B2: 3.42267	Sterimol/B3: 4.8497
Sterimol/B4: 7.56077	Sterimol/L: 22.6055

Surface and Volume Properties
Accessible surface: 733.124	Positive charged surface: 531.39	Negative charged surface: 195.89	Volume: 415.125
Hydrophobic surface: 608.611	Hydrophilic surface: 124.513

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs01826443
IBS-ZINC02296438